Molecule SMILES: CC1CC=CC(O)C1C
Rotational constants A, B, C (GHz): 2.31622, 1.43592, 1.08289
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1230.477
Zero-point vibrational energy (Hartree): 0.206249
Internal energy at 0 K (Hartree): -388.312031
Internal energy at 298.15 K (Hartree): -388.302605
Enthalpy at 298.15 K (Hartree): -388.301661
Free energy at 298.15 K (Hartree): -388.345429
Heat capacity at 298.15 K (cal/mol K): 37.112
Atomization energy at 0 K (kcal/mol): -2177.1136100861
Atomization energy at 298.15 K (kcal/mol): -2191.6404434361
Atomization enthalpy at 298.15 K (kcal/mol): -2204.681335474
Atomization free energy at 298.15 K (kcal/mol): -2022.0743339471