Molecule SMILES: CNc1nc([nH]n1)O
Rotational constants A, B, C (GHz): 7.00532, 1.31814, 1.12054
Dipole moment mu (Debye): 1.19
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1008.3036
Zero-point vibrational energy (Hartree): 0.109253
Internal energy at 0 K (Hartree): -412.067563
Internal energy at 298.15 K (Hartree): -412.059972
Enthalpy at 298.15 K (Hartree): -412.059028
Free energy at 298.15 K (Hartree): -412.099359
Heat capacity at 298.15 K (cal/mol K): 27.405
Atomization energy at 0 K (kcal/mol): -1333.824345274
Atomization energy at 298.15 K (kcal/mol): -1341.502545398
Atomization enthalpy at 298.15 K (kcal/mol): -1349.2071009
Atomization free energy at 298.15 K (kcal/mol): -1239.158337534