Molecule SMILES: CC(CO)C(C)NC=O
Rotational constants A, B, C (GHz): 2.24638, 0.94218, 0.83327
Dipole moment mu (Debye): 3.7972
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1511.4803
Zero-point vibrational energy (Hartree): 0.191976
Internal energy at 0 K (Hartree): -441.511255
Internal energy at 298.15 K (Hartree): -441.500036
Enthalpy at 298.15 K (Hartree): -441.499092
Free energy at 298.15 K (Hartree): -441.548906
Heat capacity at 298.15 K (cal/mol K): 39.531
Atomization energy at 0 K (kcal/mol): -2016.8484389951
Atomization energy at 298.15 K (kcal/mol): -2029.3603409461
Atomization enthalpy at 298.15 K (kcal/mol): -2041.808236979
Atomization free energy at 298.15 K (kcal/mol): -1870.599308928