Molecule SMILES: O=CC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 4.68232, 1.57105, 1.34686
Dipole moment mu (Debye): 3.1151
Isotropic polarizability alpha (Bohr^3): 60
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 873.069
Zero-point vibrational energy (Hartree): 0.094281
Internal energy at 0 K (Hartree): -398.585525
Internal energy at 298.15 K (Hartree): -398.578631
Enthalpy at 298.15 K (Hartree): -398.577687
Free energy at 298.15 K (Hartree): -398.616904
Heat capacity at 298.15 K (cal/mol K): 25.055
Atomization energy at 0 K (kcal/mol): -1341.163063029
Atomization energy at 298.15 K (kcal/mol): -1348.3913392
Atomization enthalpy at 298.15 K (kcal/mol): -1355.502898697
Atomization free energy at 298.15 K (kcal/mol): -1253.589162007