Molecule SMILES: Cc1cc(cnc1)O
Rotational constants A, B, C (GHz): 3.79192, 1.8179, 1.23823
Dipole moment mu (Debye): 3.5684
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 938.782
Zero-point vibrational energy (Hartree): 0.120285
Internal energy at 0 K (Hartree): -362.727997
Internal energy at 298.15 K (Hartree): -362.720853
Enthalpy at 298.15 K (Hartree): -362.719909
Free energy at 298.15 K (Hartree): -362.759526
Heat capacity at 298.15 K (cal/mol K): 26.775
Atomization energy at 0 K (kcal/mol): -1566.898758126
Atomization energy at 298.15 K (kcal/mol): -1575.747890044
Atomization enthalpy at 298.15 K (kcal/mol): -1584.045441551
Atomization free energy at 298.15 K (kcal/mol): -1466.304045354