Molecule SMILES: N=C1CN=C(N1)C=O
Rotational constants A, B, C (GHz): 6.51651, 1.31551, 1.10198
Dipole moment mu (Debye): 3.7117
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 990.6901
Zero-point vibrational energy (Hartree): 0.095612
Internal energy at 0 K (Hartree): -394.802386
Internal energy at 298.15 K (Hartree): -394.795153
Enthalpy at 298.15 K (Hartree): -394.794209
Free energy at 298.15 K (Hartree): -394.83432
Heat capacity at 298.15 K (cal/mol K): 25.562
Atomization energy at 0 K (kcal/mol): -1316.370182439
Atomization energy at 298.15 K (kcal/mol): -1323.38510555
Atomization enthalpy at 298.15 K (kcal/mol): -1330.496665047
Atomization free energy at 298.15 K (kcal/mol): -1228.784358746