Molecule SMILES: CNc1ncnn1C=O
Rotational constants A, B, C (GHz): 2.87821, 1.36943, 0.93419
Dipole moment mu (Debye): 4.9954
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1186.5411
Zero-point vibrational energy (Hartree): 0.113836
Internal energy at 0 K (Hartree): -450.159596
Internal energy at 298.15 K (Hartree): -450.151227
Enthalpy at 298.15 K (Hartree): -450.150283
Free energy at 298.15 K (Hartree): -450.193086
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1487.727830123
Atomization energy at 298.15 K (kcal/mol): -1495.807008498
Atomization enthalpy at 298.15 K (kcal/mol): -1504.103932496
Atomization free energy at 298.15 K (kcal/mol): -1384.997704224