Molecule SMILES: c1nncn1C(=O)C=O
Rotational constants A, B, C (GHz): 4.67909, 1.09852, 0.88965
Dipole moment mu (Debye): 2.1533
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.1278
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1166.8652
Zero-point vibrational energy (Hartree): 0.077075
Internal energy at 0 K (Hartree): -468.821128
Internal energy at 298.15 K (Hartree): -468.813518
Enthalpy at 298.15 K (Hartree): -468.812574
Free energy at 298.15 K (Hartree): -468.85567
Heat capacity at 298.15 K (cal/mol K): 25.6
Atomization energy at 0 K (kcal/mol): -1287.94967232
Atomization energy at 298.15 K (kcal/mol): -1293.839471794
Atomization enthalpy at 298.15 K (kcal/mol): -1300.357407777
Atomization free energy at 298.15 K (kcal/mol): -1205.988211794