Molecule SMILES: CC(CO)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.09452, 1.22192, 1.05489
Dipole moment mu (Debye): 3.3199
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1294.2166
Zero-point vibrational energy (Hartree): 0.193433
Internal energy at 0 K (Hartree): -441.450944
Internal energy at 298.15 K (Hartree): -441.440737
Enthalpy at 298.15 K (Hartree): -441.439793
Free energy at 298.15 K (Hartree): -441.485973
Heat capacity at 298.15 K (cal/mol K): 38.065
Atomization energy at 0 K (kcal/mol): -1979.0027436961
Atomization energy at 298.15 K (kcal/mol): -1992.149684755
Atomization enthalpy at 298.15 K (kcal/mol): -2004.597580788
Atomization free energy at 298.15 K (kcal/mol): -1831.108285031