Molecule SMILES: CC1C=CC(C)(O)C1C
Rotational constants A, B, C (GHz): 2.23029, 1.57432, 1.23786
Dipole moment mu (Debye): 1.1976
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1164.6678
Zero-point vibrational energy (Hartree): 0.204274
Internal energy at 0 K (Hartree): -388.312086
Internal energy at 298.15 K (Hartree): -388.302122
Enthalpy at 298.15 K (Hartree): -388.301177
Free energy at 298.15 K (Hartree): -388.345849
Heat capacity at 298.15 K (cal/mol K): 38.86
Atomization energy at 0 K (kcal/mol): -2177.1481230811
Atomization energy at 298.15 K (kcal/mol): -2191.3373565891
Atomization enthalpy at 298.15 K (kcal/mol): -2204.377621118
Atomization free energy at 298.15 K (kcal/mol): -2022.3378877271