Molecule SMILES: c1cc([nH]c1CO)O
Rotational constants A, B, C (GHz): 4.61603, 1.35921, 1.10107
Dipole moment mu (Debye): 1.7273
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1033.5172
Zero-point vibrational energy (Hartree): 0.119655
Internal energy at 0 K (Hartree): -399.826601
Internal energy at 298.15 K (Hartree): -399.818803
Enthalpy at 298.15 K (Hartree): -399.817859
Free energy at 298.15 K (Hartree): -399.858926
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1492.0978027991
Atomization energy at 298.15 K (kcal/mol): -1500.535916322
Atomization enthalpy at 298.15 K (kcal/mol): -1508.833467829
Atomization free energy at 298.15 K (kcal/mol): -1391.7465635191