Molecule SMILES: CCC(=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 3.06944, 1.06375, 0.80237
Dipole moment mu (Debye): 3.0038
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1391.452
Zero-point vibrational energy (Hartree): 0.133854
Internal energy at 0 K (Hartree): -455.189268
Internal energy at 298.15 K (Hartree): -455.17947
Enthalpy at 298.15 K (Hartree): -455.178526
Free energy at 298.15 K (Hartree): -455.225142
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1666.8797670961
Atomization energy at 298.15 K (kcal/mol): -1675.839968107
Atomization enthalpy at 298.15 K (kcal/mol): -1685.322884115
Atomization free energy at 298.15 K (kcal/mol): -1552.6348510471