Molecule SMILES: COc1c[nH]cc1CO
Rotational constants A, B, C (GHz): 2.57665, 1.26184, 0.85614
Dipole moment mu (Debye): 1.3091
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1321.8681
Zero-point vibrational energy (Hartree): 0.147342
Internal energy at 0 K (Hartree): -439.096484
Internal energy at 298.15 K (Hartree): -439.087009
Enthalpy at 298.15 K (Hartree): -439.086065
Free energy at 298.15 K (Hartree): -439.131702
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1757.261143384
Atomization energy at 298.15 K (kcal/mol): -1767.313210055
Atomization enthalpy at 298.15 K (kcal/mol): -1777.389122068
Atomization free energy at 298.15 K (kcal/mol): -1636.2272074641