Molecule SMILES: CC(=O)C1CC=CC1O
Rotational constants A, B, C (GHz): 2.68677, 1.39348, 1.12703
Dipole moment mu (Debye): 2.2044
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1143.4491
Zero-point vibrational energy (Hartree): 0.158262
Internal energy at 0 K (Hartree): -423.057994
Internal energy at 298.15 K (Hartree): -423.048792
Enthalpy at 298.15 K (Hartree): -423.047848
Free energy at 298.15 K (Hartree): -423.093057
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1881.7124933181
Atomization energy at 298.15 K (kcal/mol): -1892.8250501991
Atomization enthalpy at 298.15 K (kcal/mol): -1903.493958217
Atomization free energy at 298.15 K (kcal/mol): -1754.203919536