Molecule SMILES: COC1CC=CC(O)C1
Rotational constants A, B, C (GHz): 3.15811, 1.04021, 0.82936
Dipole moment mu (Debye): 2.0836
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1413.5746
Zero-point vibrational energy (Hartree): 0.182673
Internal energy at 0 K (Hartree): -424.228555
Internal energy at 298.15 K (Hartree): -424.219316
Enthalpy at 298.15 K (Hartree): -424.218372
Free energy at 298.15 K (Hartree): -424.262668
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1988.398435953
Atomization energy at 298.15 K (kcal/mol): -2001.264880489
Atomization enthalpy at 298.15 K (kcal/mol): -2013.119780517
Atomization free energy at 298.15 K (kcal/mol): -1846.922766849