Molecule SMILES: CN(C)C(C)(CO)C=O
Rotational constants A, B, C (GHz): 2.02828, 1.41546, 1.05507
Dipole moment mu (Debye): 3.1648
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1255.0196
Zero-point vibrational energy (Hartree): 0.190097
Internal energy at 0 K (Hartree): -441.46596
Internal energy at 298.15 K (Hartree): -441.454723
Enthalpy at 298.15 K (Hartree): -441.453779
Free energy at 298.15 K (Hartree): -441.501981
Heat capacity at 298.15 K (cal/mol K): 40.406
Atomization energy at 0 K (kcal/mol): -1988.42541884
Atomization energy at 298.15 K (kcal/mol): -2000.9260256291
Atomization enthalpy at 298.15 K (kcal/mol): -2013.373921662
Atomization free energy at 298.15 K (kcal/mol): -1841.153449103