Molecule SMILES: CC1CN(C(C)=O)C1=O
Rotational constants A, B, C (GHz): 2.96101, 1.22053, 0.92159
Dipole moment mu (Debye): 2.2356
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1276.5061
Zero-point vibrational energy (Hartree): 0.146047
Internal energy at 0 K (Hartree): -439.153061
Internal energy at 298.15 K (Hartree): -439.143511
Enthalpy at 298.15 K (Hartree): -439.142567
Free energy at 298.15 K (Hartree): -439.188344
Heat capacity at 298.15 K (cal/mol K): 33.253
Atomization energy at 0 K (kcal/mol): -1792.763720077
Atomization energy at 298.15 K (kcal/mol): -1802.768723573
Atomization enthalpy at 298.15 K (kcal/mol): -1812.844635586
Atomization free energy at 298.15 K (kcal/mol): -1671.770572242