Molecule SMILES: CC1C=CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.23501, 1.59896, 1.15564
Dipole moment mu (Debye): 2.8321
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1111.6909
Zero-point vibrational energy (Hartree): 0.158301
Internal energy at 0 K (Hartree): -423.041916
Internal energy at 298.15 K (Hartree): -423.03293
Enthalpy at 298.15 K (Hartree): -423.031986
Free energy at 298.15 K (Hartree): -423.075669
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1871.6234036161
Atomization energy at 298.15 K (kcal/mol): -1882.8715024411
Atomization enthalpy at 298.15 K (kcal/mol): -1893.5404104591
Atomization free energy at 298.15 K (kcal/mol): -1743.2927930441