Molecule SMILES: CC(=O)CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.0753, 1.00013, 0.83738
Dipole moment mu (Debye): 3.6699
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1381.5834
Zero-point vibrational energy (Hartree): 0.133361
Internal energy at 0 K (Hartree): -455.190182
Internal energy at 298.15 K (Hartree): -455.180217
Enthalpy at 298.15 K (Hartree): -455.179272
Free energy at 298.15 K (Hartree): -455.226737
Heat capacity at 298.15 K (cal/mol K): 35.087
Atomization energy at 0 K (kcal/mol): -1667.4533103221
Atomization energy at 298.15 K (kcal/mol): -1676.3087173301
Atomization enthalpy at 298.15 K (kcal/mol): -1685.7910058291
Atomization free energy at 298.15 K (kcal/mol): -1553.635727902