Molecule SMILES: CC1CC=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.3955, 1.55594, 1.12591
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1130.3195
Zero-point vibrational energy (Hartree): 0.159526
Internal energy at 0 K (Hartree): -423.064179
Internal energy at 298.15 K (Hartree): -423.055453
Enthalpy at 298.15 K (Hartree): -423.054509
Free energy at 298.15 K (Hartree): -423.097438
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1885.5936364831
Atomization energy at 298.15 K (kcal/mol): -1897.0048876481
Atomization enthalpy at 298.15 K (kcal/mol): -1907.673795666
Atomization free energy at 298.15 K (kcal/mol): -1756.9530364651