Molecule SMILES: COc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 6.41883, 1.28806, 1.08015
Dipole moment mu (Debye): 0.2621
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.1633
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1047.5976
Zero-point vibrational energy (Hartree): 0.118648
Internal energy at 0 K (Hartree): -399.816262
Internal energy at 298.15 K (Hartree): -399.808201
Enthalpy at 298.15 K (Hartree): -399.807257
Free energy at 298.15 K (Hartree): -399.848578
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1485.6099872481
Atomization energy at 298.15 K (kcal/mol): -1493.883065904
Atomization enthalpy at 298.15 K (kcal/mol): -1502.180617411
Atomization free energy at 298.15 K (kcal/mol): -1385.2531003871