Molecule SMILES: O=CC12CN1CC(=O)C2
Rotational constants A, B, C (GHz): 3.09764, 1.31229, 1.05487
Dipole moment mu (Debye): 2.6548
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1112.9917
Zero-point vibrational energy (Hartree): 0.123397
Internal energy at 0 K (Hartree): -437.895126
Internal energy at 298.15 K (Hartree): -437.887343
Enthalpy at 298.15 K (Hartree): -437.886399
Free energy at 298.15 K (Hartree): -437.927864
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1631.249806076
Atomization energy at 298.15 K (kcal/mol): -1640.586512487
Atomization enthalpy at 298.15 K (kcal/mol): -1649.47643249
Atomization free energy at 298.15 K (kcal/mol): -1522.030609608