Molecule SMILES: CN(C)C(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.04726, 1.39339, 1.04079
Dipole moment mu (Debye): 2.1116
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1253.0074
Zero-point vibrational energy (Hartree): 0.166292
Internal energy at 0 K (Hartree): -440.292778
Internal energy at 298.15 K (Hartree): -440.282034
Enthalpy at 298.15 K (Hartree): -440.28109
Free energy at 298.15 K (Hartree): -440.328882
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -1880.094775116
Atomization energy at 298.15 K (kcal/mol): -1891.1276383541
Atomization enthalpy at 298.15 K (kcal/mol): -1902.389542377
Atomization free energy at 298.15 K (kcal/mol): -1746.245850398