Molecule SMILES: CNc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.35857, 1.88672, 1.29028
Dipole moment mu (Debye): 3.5378
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 910.1918
Zero-point vibrational energy (Hartree): 0.108635
Internal energy at 0 K (Hartree): -412.022649
Internal energy at 298.15 K (Hartree): -412.014984
Enthalpy at 298.15 K (Hartree): -412.01404
Free energy at 298.15 K (Hartree): -412.055506
Heat capacity at 298.15 K (cal/mol K): 27.141
Atomization energy at 0 K (kcal/mol): -1305.640406048
Atomization energy at 298.15 K (kcal/mol): -1313.272170506
Atomization enthalpy at 298.15 K (kcal/mol): -1320.976726008
Atomization free energy at 298.15 K (kcal/mol): -1211.640185357