Molecule SMILES: N=C1C=C(OC=N1)C=O
Rotational constants A, B, C (GHz): 4.12065, 1.18794, 0.92211
Dipole moment mu (Debye): 0.4061
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1155.6916
Zero-point vibrational energy (Hartree): 0.090303
Internal energy at 0 K (Hartree): -452.777925
Internal energy at 298.15 K (Hartree): -452.770727
Enthalpy at 298.15 K (Hartree): -452.769783
Free energy at 298.15 K (Hartree): -452.810092
Heat capacity at 298.15 K (cal/mol K): 26.114
Atomization energy at 0 K (kcal/mol): -1409.443572337
Atomization energy at 298.15 K (kcal/mol): -1416.481085772
Atomization enthalpy at 298.15 K (kcal/mol): -1423.59201776
Atomization free energy at 298.15 K (kcal/mol): -1319.614403969