Molecule SMILES: CC1C(C=O)N1C(C)=O
Rotational constants A, B, C (GHz): 2.07948, 1.65839, 1.25422
Dipole moment mu (Debye): 3.9454
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1086.5504
Zero-point vibrational energy (Hartree): 0.144457
Internal energy at 0 K (Hartree): -439.101674
Internal energy at 298.15 K (Hartree): -439.09202
Enthalpy at 298.15 K (Hartree): -439.091075
Free energy at 298.15 K (Hartree): -439.136243
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1760.517915094
Atomization energy at 298.15 K (kcal/mol): -1770.457657654
Atomization enthalpy at 298.15 K (kcal/mol): -1780.532942158
Atomization free energy at 298.15 K (kcal/mol): -1639.076725833