Molecule SMILES: CNc1c[nH]c(c1O)O
Rotational constants A, B, C (GHz): 3.21694, 1.19877, 0.88224
Dipole moment mu (Debye): 0.4978
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.164
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1272.8355
Zero-point vibrational energy (Hartree): 0.135403
Internal energy at 0 K (Hartree): -455.153632
Internal energy at 298.15 K (Hartree): -455.143978
Enthalpy at 298.15 K (Hartree): -455.143034
Free energy at 298.15 K (Hartree): -455.187775
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1644.517856372
Atomization energy at 298.15 K (kcal/mol): -1653.568418679
Atomization enthalpy at 298.15 K (kcal/mol): -1663.051334687
Atomization free energy at 298.15 K (kcal/mol): -1529.186722244