Molecule SMILES: c1ncnc(n1)OC=O
Rotational constants A, B, C (GHz): 5.79506, 1.03397, 0.87845
Dipole moment mu (Debye): 2.9532
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1189.6535
Zero-point vibrational energy (Hartree): 0.079022
Internal energy at 0 K (Hartree): -468.874415
Internal energy at 298.15 K (Hartree): -468.867289
Enthalpy at 298.15 K (Hartree): -468.866345
Free energy at 298.15 K (Hartree): -468.907433
Heat capacity at 298.15 K (cal/mol K): 24.248
Atomization energy at 0 K (kcal/mol): -1321.387744403
Atomization energy at 298.15 K (kcal/mol): -1327.581258233
Atomization enthalpy at 298.15 K (kcal/mol): -1334.099194216
Atomization free energy at 298.15 K (kcal/mol): -1238.469960161