Molecule SMILES: c1cncc(c1O)O
Rotational constants A, B, C (GHz): 3.48046, 2.2793, 1.37732
Dipole moment mu (Debye): 2.4716
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 817.6815
Zero-point vibrational energy (Hartree): 0.097533
Internal energy at 0 K (Hartree): -398.660109
Internal energy at 298.15 K (Hartree): -398.653608
Enthalpy at 298.15 K (Hartree): -398.652663
Free energy at 298.15 K (Hartree): -398.69047
Heat capacity at 298.15 K (cal/mol K): 25.11
Atomization energy at 0 K (kcal/mol): -1387.965194285
Atomization energy at 298.15 K (kcal/mol): -1395.4400814931
Atomization enthalpy at 298.15 K (kcal/mol): -1402.551013481
Atomization free energy at 298.15 K (kcal/mol): -1299.7524891011