Molecule SMILES: CCC1CC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.18093, 1.29033, 0.85617
Dipole moment mu (Debye): 4.2091
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1388.9085
Zero-point vibrational energy (Hartree): 0.181848
Internal energy at 0 K (Hartree): -387.14648
Internal energy at 298.15 K (Hartree): -387.13696
Enthalpy at 298.15 K (Hartree): -387.136016
Free energy at 298.15 K (Hartree): -387.181216
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -2073.571487541
Atomization energy at 298.15 K (kcal/mol): -2086.2622295571
Atomization enthalpy at 298.15 K (kcal/mol): -2098.117129585
Atomization free energy at 298.15 K (kcal/mol): -1932.7427802161