Molecule SMILES: CC(CO)C1NC1CO
Rotational constants A, B, C (GHz): 2.68614, 0.85228, 0.72447
Dipole moment mu (Debye): 3.2207
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1618.9588
Zero-point vibrational energy (Hartree): 0.193091
Internal energy at 0 K (Hartree): -441.447535
Internal energy at 298.15 K (Hartree): -441.436904
Enthalpy at 298.15 K (Hartree): -441.435959
Free energy at 298.15 K (Hartree): -441.484155
Heat capacity at 298.15 K (cal/mol K): 38.34
Atomization energy at 0 K (kcal/mol): -1976.8635655151
Atomization energy at 298.15 K (kcal/mol): -1989.744442758
Atomization enthalpy at 298.15 K (kcal/mol): -2002.191711282
Atomization free energy at 298.15 K (kcal/mol): -1829.967473669