Molecule SMILES: CC(=O)CC1CN1C=O
Rotational constants A, B, C (GHz): 3.71746, 0.86476, 0.74451
Dipole moment mu (Debye): 5.2308
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1514.2662
Zero-point vibrational energy (Hartree): 0.144589
Internal energy at 0 K (Hartree): -439.101369
Internal energy at 298.15 K (Hartree): -439.091583
Enthalpy at 298.15 K (Hartree): -439.090639
Free energy at 298.15 K (Hartree): -439.137728
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1760.3265248491
Atomization energy at 298.15 K (kcal/mol): -1770.183436221
Atomization enthalpy at 298.15 K (kcal/mol): -1780.259348234
Atomization free energy at 298.15 K (kcal/mol): -1640.008576698