Molecule SMILES: O=CC1CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.65851, 1.35503, 1.00169
Dipole moment mu (Debye): 1.346
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1148.89
Zero-point vibrational energy (Hartree): 0.1224
Internal energy at 0 K (Hartree): -437.866559
Internal energy at 298.15 K (Hartree): -437.858123
Enthalpy at 298.15 K (Hartree): -437.857179
Free energy at 298.15 K (Hartree): -437.900594
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1613.3237564731
Atomization energy at 298.15 K (kcal/mol): -1622.250699507
Atomization enthalpy at 298.15 K (kcal/mol): -1631.14061951
Atomization free energy at 298.15 K (kcal/mol): -1504.918439178