Molecule SMILES: CC(CO)CN(C)C=O
Rotational constants A, B, C (GHz): 3.7707, 0.71451, 0.68128
Dipole moment mu (Debye): 4.5296
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1709.1514
Zero-point vibrational energy (Hartree): 0.191991
Internal energy at 0 K (Hartree): -441.506752
Internal energy at 298.15 K (Hartree): -441.495613
Enthalpy at 298.15 K (Hartree): -441.494669
Free energy at 298.15 K (Hartree): -441.543937
Heat capacity at 298.15 K (cal/mol K): 38.825
Atomization energy at 0 K (kcal/mol): -2014.0227659681
Atomization energy at 298.15 K (kcal/mol): -2026.584868639
Atomization enthalpy at 298.15 K (kcal/mol): -2039.032764672
Atomization free energy at 298.15 K (kcal/mol): -1867.481216707