Molecule SMILES: CC(C=O)N1C=NC=N1
Rotational constants A, B, C (GHz): 3.82634, 1.04168, 1.01313
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1205.3974
Zero-point vibrational energy (Hartree): 0.124615
Internal energy at 0 K (Hartree): -434.09651
Internal energy at 298.15 K (Hartree): -434.08811
Enthalpy at 298.15 K (Hartree): -434.087166
Free energy at 298.15 K (Hartree): -434.131679
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1596.7449686931
Atomization energy at 298.15 K (kcal/mol): -1605.693874542
Atomization enthalpy at 298.15 K (kcal/mol): -1614.5837945451
Atomization free energy at 298.15 K (kcal/mol): -1488.6910564381