Molecule SMILES: OC1(CCC=CC1)C=O
Rotational constants A, B, C (GHz): 3.29441, 1.23539, 1.10756
Dipole moment mu (Debye): 2.1708
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1149.4549
Zero-point vibrational energy (Hartree): 0.159181
Internal energy at 0 K (Hartree): -423.055427
Internal energy at 298.15 K (Hartree): -423.046985
Enthalpy at 298.15 K (Hartree): -423.046041
Free energy at 298.15 K (Hartree): -423.088382
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1880.1016777151
Atomization energy at 298.15 K (kcal/mol): -1891.6911414361
Atomization enthalpy at 298.15 K (kcal/mol): -1902.360049454
Atomization free energy at 298.15 K (kcal/mol): -1751.2703149611