Molecule SMILES: CC(C=O)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.2438, 1.00881, 0.87652
Dipole moment mu (Debye): 4.6282
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1328.8051
Zero-point vibrational energy (Hartree): 0.133274
Internal energy at 0 K (Hartree): -455.179832
Internal energy at 298.15 K (Hartree): -455.169786
Enthalpy at 298.15 K (Hartree): -455.168842
Free energy at 298.15 K (Hartree): -455.215672
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1660.9585921721
Atomization energy at 298.15 K (kcal/mol): -1669.763170951
Atomization enthalpy at 298.15 K (kcal/mol): -1679.246086959
Atomization free energy at 298.15 K (kcal/mol): -1546.692340817