Molecule SMILES: c1c(cncc1O)O
Rotational constants A, B, C (GHz): 3.89359, 1.85322, 1.2556
Dipole moment mu (Debye): 4.5157
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 880.9753
Zero-point vibrational energy (Hartree): 0.097148
Internal energy at 0 K (Hartree): -398.654682
Internal energy at 298.15 K (Hartree): -398.648168
Enthalpy at 298.15 K (Hartree): -398.647224
Free energy at 298.15 K (Hartree): -398.68506
Heat capacity at 298.15 K (cal/mol K): 25.382
Atomization energy at 0 K (kcal/mol): -1384.559702942
Atomization energy at 298.15 K (kcal/mol): -1392.0264325331
Atomization enthalpy at 298.15 K (kcal/mol): -1399.13799203
Atomization free energy at 298.15 K (kcal/mol): -1296.3576654111