Molecule SMILES: N=CN1C=NCC1C=O
Rotational constants A, B, C (GHz): 2.14521, 1.75169, 1.0894
Dipole moment mu (Debye): 3.8029
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1092.3636
Zero-point vibrational energy (Hartree): 0.124915
Internal energy at 0 K (Hartree): -434.083618
Internal energy at 298.15 K (Hartree): -434.075316
Enthalpy at 298.15 K (Hartree): -434.074372
Free energy at 298.15 K (Hartree): -434.11746
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1588.655122665
Atomization energy at 298.15 K (kcal/mol): -1597.665524396
Atomization enthalpy at 298.15 K (kcal/mol): -1606.555444399
Atomization free energy at 298.15 K (kcal/mol): -1479.768505967