Molecule SMILES: CC(O)CC(C)NC=O
Rotational constants A, B, C (GHz): 1.9345, 1.26514, 0.89155
Dipole moment mu (Debye): 4.8103
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1404.6937
Zero-point vibrational energy (Hartree): 0.192975
Internal energy at 0 K (Hartree): -441.526787
Internal energy at 298.15 K (Hartree): -441.516371
Enthalpy at 298.15 K (Hartree): -441.515427
Free energy at 298.15 K (Hartree): -441.561968
Heat capacity at 298.15 K (cal/mol K): 38.464
Atomization energy at 0 K (kcal/mol): -2026.5949087831
Atomization energy at 298.15 K (kcal/mol): -2039.6107004611
Atomization enthalpy at 298.15 K (kcal/mol): -2052.058596494
Atomization free energy at 298.15 K (kcal/mol): -1878.7958314861