Molecule SMILES: Cc1ccc(cn1)O
Rotational constants A, B, C (GHz): 5.67278, 1.50587, 1.19878
Dipole moment mu (Debye): 3.0271
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 967.6925
Zero-point vibrational energy (Hartree): 0.12005
Internal energy at 0 K (Hartree): -362.72961
Internal energy at 298.15 K (Hartree): -362.72241
Enthalpy at 298.15 K (Hartree): -362.721466
Free energy at 298.15 K (Hartree): -362.761308
Heat capacity at 298.15 K (cal/mol K): 26.904
Atomization energy at 0 K (kcal/mol): -1567.910930143
Atomization energy at 298.15 K (kcal/mol): -1576.7249215571
Atomization enthalpy at 298.15 K (kcal/mol): -1585.022473064
Atomization free energy at 298.15 K (kcal/mol): -1467.422266392