Molecule SMILES: [NH3+]C1CC1(C#N)C([O-])=O
Rotational constants A, B, C (GHz): 1.5094, 1.30316, 0.84506
Dipole moment mu (Debye): 7.6207
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1378.6651
Zero-point vibrational energy (Hartree): 0.105265
Internal energy at 0 K (Hartree): -453.891206
Internal energy at 298.15 K (Hartree): -453.882439
Enthalpy at 298.15 K (Hartree): -453.881495
Free energy at 298.15 K (Hartree): -453.925725
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1480.1857994521
Atomization energy at 298.15 K (kcal/mol): -1488.0158567541
Atomization enthalpy at 298.15 K (kcal/mol): -1496.312780752
Atomization free energy at 298.15 K (kcal/mol): -1378.4615704801