Molecule SMILES: CCC(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.0641, 1.00736, 0.9048
Dipole moment mu (Debye): 4.0282
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1356.5704
Zero-point vibrational energy (Hartree): 0.132933
Internal energy at 0 K (Hartree): -455.180494
Internal energy at 298.15 K (Hartree): -455.170146
Enthalpy at 298.15 K (Hartree): -455.169202
Free energy at 298.15 K (Hartree): -455.21703
Heat capacity at 298.15 K (cal/mol K): 35.602
Atomization energy at 0 K (kcal/mol): -1661.3740031301
Atomization energy at 298.15 K (kcal/mol): -1669.989074191
Atomization enthalpy at 298.15 K (kcal/mol): -1679.471990199
Atomization free energy at 298.15 K (kcal/mol): -1547.5444980391