Molecule SMILES: CCNC(=O)CCC=O
Rotational constants A, B, C (GHz): 6.00881, 0.54729, 0.52843
Dipole moment mu (Debye): 4.4715
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 2086.5055
Zero-point vibrational energy (Hartree): 0.168321
Internal energy at 0 K (Hartree): -440.335166
Internal energy at 298.15 K (Hartree): -440.324372
Enthalpy at 298.15 K (Hartree): -440.323428
Free energy at 298.15 K (Hartree): -440.373905
Heat capacity at 298.15 K (cal/mol K): 36.439
Atomization energy at 0 K (kcal/mol): -1906.6936266081
Atomization energy at 298.15 K (kcal/mol): -1917.695114396
Atomization enthalpy at 298.15 K (kcal/mol): -1928.957018419
Atomization free energy at 298.15 K (kcal/mol): -1774.498188105