Molecule SMILES: CC1CC(O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.85566, 1.30296, 0.94857
Dipole moment mu (Debye): 3.783
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1240.3152
Zero-point vibrational energy (Hartree): 0.159731
Internal energy at 0 K (Hartree): -423.070397
Internal energy at 298.15 K (Hartree): -423.061962
Enthalpy at 298.15 K (Hartree): -423.061017
Free energy at 298.15 K (Hartree): -423.103275
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1889.4954874451
Atomization energy at 298.15 K (kcal/mol): -1901.089343729
Atomization enthalpy at 298.15 K (kcal/mol): -1911.757624238
Atomization free energy at 298.15 K (kcal/mol): -1760.615806498