Molecule SMILES: CC(=O)C(=O)N(C)C=N
Rotational constants A, B, C (GHz): 3.32012, 1.09452, 0.8615
Dipole moment mu (Debye): 1.2819
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1321.7326
Zero-point vibrational energy (Hartree): 0.133684
Internal energy at 0 K (Hartree): -455.189101
Internal energy at 298.15 K (Hartree): -455.179076
Enthalpy at 298.15 K (Hartree): -455.178131
Free energy at 298.15 K (Hartree): -455.225213
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1666.774973093
Atomization energy at 298.15 K (kcal/mol): -1675.592729561
Atomization enthalpy at 298.15 K (kcal/mol): -1685.07501806
Atomization free energy at 298.15 K (kcal/mol): -1552.679404186