Molecule SMILES: COC1(C)CC=CC1O
Rotational constants A, B, C (GHz): 2.13364, 1.55581, 1.29904
Dipole moment mu (Debye): 2.5653
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1125.6703
Zero-point vibrational energy (Hartree): 0.181477
Internal energy at 0 K (Hartree): -424.226653
Internal energy at 298.15 K (Hartree): -424.217343
Enthalpy at 298.15 K (Hartree): -424.216398
Free energy at 298.15 K (Hartree): -424.260122
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -1987.2049138351
Atomization energy at 298.15 K (kcal/mol): -2000.0268052321
Atomization enthalpy at 298.15 K (kcal/mol): -2011.881077751
Atomization free energy at 298.15 K (kcal/mol): -1845.3251289351