Molecule SMILES: O=CC1NC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.32781, 1.54726, 1.1414
Dipole moment mu (Debye): 5.9379
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1064.4128
Zero-point vibrational energy (Hartree): 0.112344
Internal energy at 0 K (Hartree): -416.768088
Internal energy at 298.15 K (Hartree): -416.760106
Enthalpy at 298.15 K (Hartree): -416.759162
Free energy at 298.15 K (Hartree): -416.801679
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1539.603999153
Atomization energy at 298.15 K (kcal/mol): -1547.9272785291
Atomization enthalpy at 298.15 K (kcal/mol): -1556.224202527
Atomization free energy at 298.15 K (kcal/mol): -1437.553465501