Molecule SMILES: CC(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.3114, 1.5662, 1.33058
Dipole moment mu (Debye): 4.2108
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 952.4436
Zero-point vibrational energy (Hartree): 0.10439
Internal energy at 0 K (Hartree): -415.890828
Internal energy at 298.15 K (Hartree): -415.881829
Enthalpy at 298.15 K (Hartree): -415.880885
Free energy at 298.15 K (Hartree): -415.925151
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1383.7966519981
Atomization energy at 298.15 K (kcal/mol): -1390.591946959
Atomization enthalpy at 298.15 K (kcal/mol): -1398.296502461
Atomization free energy at 298.15 K (kcal/mol): -1291.0765496671