Molecule SMILES: COC1CC=CC1CO
Rotational constants A, B, C (GHz): 2.24185, 1.32242, 0.90743
Dipole moment mu (Debye): 1.4452
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1330.8314
Zero-point vibrational energy (Hartree): 0.181967
Internal energy at 0 K (Hartree): -424.217911
Internal energy at 298.15 K (Hartree): -424.208345
Enthalpy at 298.15 K (Hartree): -424.207401
Free energy at 298.15 K (Hartree): -424.252579
Heat capacity at 298.15 K (cal/mol K): 35.089
Atomization energy at 0 K (kcal/mol): -1981.7192301571
Atomization energy at 298.15 K (kcal/mol): -1994.3804792501
Atomization enthalpy at 298.15 K (kcal/mol): -2006.235379278
Atomization free energy at 298.15 K (kcal/mol): -1840.5918285481