Molecule SMILES: CC1N=C(NC1=N)C=O
Rotational constants A, B, C (GHz): 3.29728, 1.19004, 0.92055
Dipole moment mu (Debye): 0.5421
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1230.3335
Zero-point vibrational energy (Hartree): 0.124495
Internal energy at 0 K (Hartree): -434.106512
Internal energy at 298.15 K (Hartree): -434.09807
Enthalpy at 298.15 K (Hartree): -434.097126
Free energy at 298.15 K (Hartree): -434.139885
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1603.021313711
Atomization energy at 298.15 K (kcal/mol): -1611.943864182
Atomization enthalpy at 298.15 K (kcal/mol): -1620.833784185
Atomization free energy at 298.15 K (kcal/mol): -1493.840395292