Molecule SMILES: CC1(C)CC=CC(O)C1
Rotational constants A, B, C (GHz): 2.46322, 1.30331, 1.08452
Dipole moment mu (Debye): 1.7443
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1250.5882
Zero-point vibrational energy (Hartree): 0.205758
Internal energy at 0 K (Hartree): -388.314016
Internal energy at 298.15 K (Hartree): -388.304626
Enthalpy at 298.15 K (Hartree): -388.303682
Free energy at 298.15 K (Hartree): -388.347255
Heat capacity at 298.15 K (cal/mol K): 37.452
Atomization energy at 0 K (kcal/mol): -2178.359215451
Atomization energy at 298.15 K (kcal/mol): -2192.9086391251
Atomization enthalpy at 298.15 K (kcal/mol): -2205.949531163
Atomization free energy at 298.15 K (kcal/mol): -2023.2201653811