Molecule SMILES: COc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.19603, 1.98222, 1.31129
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 912.0863
Zero-point vibrational energy (Hartree): 0.118726
Internal energy at 0 K (Hartree): -399.80946
Internal energy at 298.15 K (Hartree): -399.801454
Enthalpy at 298.15 K (Hartree): -399.800509
Free energy at 298.15 K (Hartree): -399.841959
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1481.3416710301
Atomization energy at 298.15 K (kcal/mol): -1489.649262681
Atomization enthalpy at 298.15 K (kcal/mol): -1497.946186679
Atomization free energy at 298.15 K (kcal/mol): -1381.099618316