Molecule SMILES: OC(C=O)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.92965, 1.07471, 0.96248
Dipole moment mu (Debye): 2.0763
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1176.9034
Zero-point vibrational energy (Hartree): 0.101964
Internal energy at 0 K (Hartree): -470.008953
Internal energy at 298.15 K (Hartree): -470.001198
Enthalpy at 298.15 K (Hartree): -470.000254
Free energy at 298.15 K (Hartree): -470.042388
Heat capacity at 298.15 K (cal/mol K): 27.552
Atomization energy at 0 K (kcal/mol): -1405.4689303311
Atomization energy at 298.15 K (kcal/mol): -1413.044846488
Atomization enthalpy at 298.15 K (kcal/mol): -1420.748774481
Atomization free energy at 298.15 K (kcal/mol): -1309.44185557