Molecule SMILES: C1CN=CN(C=N1)C=O
Rotational constants A, B, C (GHz): 3.42387, 1.30033, 0.97417
Dipole moment mu (Debye): 1.8354
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1156.29
Zero-point vibrational energy (Hartree): 0.126529
Internal energy at 0 K (Hartree): -434.094237
Internal energy at 298.15 K (Hartree): -434.086586
Enthalpy at 298.15 K (Hartree): -434.085642
Free energy at 298.15 K (Hartree): -434.126894
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -1595.318640736
Atomization energy at 298.15 K (kcal/mol): -1604.737550826
Atomization enthalpy at 298.15 K (kcal/mol): -1613.627470829
Atomization free energy at 298.15 K (kcal/mol): -1485.688425873