Molecule SMILES: CNc1cncn1C=O
Rotational constants A, B, C (GHz): 2.13678, 1.67105, 0.99596
Dipole moment mu (Debye): 4.0915
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1155.2358
Zero-point vibrational energy (Hartree): 0.125638
Internal energy at 0 K (Hartree): -434.106709
Internal energy at 298.15 K (Hartree): -434.098342
Enthalpy at 298.15 K (Hartree): -434.097398
Free energy at 298.15 K (Hartree): -434.140353
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1603.144932984
Atomization energy at 298.15 K (kcal/mol): -1612.11454663
Atomization enthalpy at 298.15 K (kcal/mol): -1621.004466633
Atomization free energy at 298.15 K (kcal/mol): -1494.134069504