Molecule SMILES: CC1=CCC(O)CC1=O
Rotational constants A, B, C (GHz): 2.45927, 1.46341, 1.10576
Dipole moment mu (Debye): 3.1328
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1155.7258
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -423.071194
Internal energy at 298.15 K (Hartree): -423.062339
Enthalpy at 298.15 K (Hartree): -423.061395
Free energy at 298.15 K (Hartree): -423.104672
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1889.9956121181
Atomization energy at 298.15 K (kcal/mol): -1901.3259146221
Atomization enthalpy at 298.15 K (kcal/mol): -1911.99482264
Atomization free energy at 298.15 K (kcal/mol): -1761.4924365711