Molecule SMILES: COC1CC(C)=CC1O
Rotational constants A, B, C (GHz): 2.92473, 1.16468, 0.92594
Dipole moment mu (Debye): 1.5676
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1339.1034
Zero-point vibrational energy (Hartree): 0.181707
Internal energy at 0 K (Hartree): -424.23274
Internal energy at 298.15 K (Hartree): -424.223155
Enthalpy at 298.15 K (Hartree): -424.222211
Free energy at 298.15 K (Hartree): -424.267343
Heat capacity at 298.15 K (cal/mol K): 35.718
Atomization energy at 0 K (kcal/mol): -1991.024561118
Atomization energy at 298.15 K (kcal/mol): -2003.6738875401
Atomization enthalpy at 298.15 K (kcal/mol): -2015.528787568
Atomization free energy at 298.15 K (kcal/mol): -1849.8563714241