Molecule SMILES: CC12CN1C(C#N)C2O
Rotational constants A, B, C (GHz): 3.1354, 1.35405, 1.13887
Dipole moment mu (Debye): 4.0373
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1096.7924
Zero-point vibrational energy (Hartree): 0.135072
Internal energy at 0 K (Hartree): -417.974082
Internal energy at 298.15 K (Hartree): -417.965354
Enthalpy at 298.15 K (Hartree): -417.96441
Free energy at 298.15 K (Hartree): -418.007304
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1668.5244681851
Atomization energy at 298.15 K (kcal/mol): -1678.156731335
Atomization enthalpy at 298.15 K (kcal/mol): -1687.639647343
Atomization free energy at 298.15 K (kcal/mol): -1552.87142194