Molecule SMILES: Cc1c(nc(o1)C)O
Rotational constants A, B, C (GHz): 3.52196, 1.83346, 1.22415
Dipole moment mu (Debye): 0.8878
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 963.174
Zero-point vibrational energy (Hartree): 0.118049
Internal energy at 0 K (Hartree): -399.852473
Internal energy at 298.15 K (Hartree): -399.844332
Enthalpy at 298.15 K (Hartree): -399.843388
Free energy at 298.15 K (Hartree): -399.885125
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1508.332715647
Atomization energy at 298.15 K (kcal/mol): -1516.555593583
Atomization enthalpy at 298.15 K (kcal/mol): -1524.85314509
Atomization free energy at 298.15 K (kcal/mol): -1408.18667181