Molecule SMILES: O=CC12CCN1CC2=O
Rotational constants A, B, C (GHz): 2.20605, 1.74894, 1.24877
Dipole moment mu (Debye): 3.3464
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1026.5538
Zero-point vibrational energy (Hartree): 0.122648
Internal energy at 0 K (Hartree): -437.858263
Internal energy at 298.15 K (Hartree): -437.850111
Enthalpy at 298.15 K (Hartree): -437.849166
Free energy at 298.15 K (Hartree): -437.891919
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1608.1179418091
Atomization energy at 298.15 K (kcal/mol): -1617.2230973991
Atomization enthalpy at 298.15 K (kcal/mol): -1626.112389893
Atomization free energy at 298.15 K (kcal/mol): -1499.474798603