Molecule SMILES: CC(O)C1(CO)CN1C
Rotational constants A, B, C (GHz): 1.82053, 1.46649, 1.25965
Dipole moment mu (Debye): 2.0276
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1200.6286
Zero-point vibrational energy (Hartree): 0.192642
Internal energy at 0 K (Hartree): -441.449559
Internal energy at 298.15 K (Hartree): -441.439255
Enthalpy at 298.15 K (Hartree): -441.438311
Free energy at 298.15 K (Hartree): -441.484559
Heat capacity at 298.15 K (cal/mol K): 38.548
Atomization energy at 0 K (kcal/mol): -1978.1336437311
Atomization energy at 298.15 K (kcal/mol): -1991.219716417
Atomization enthalpy at 298.15 K (kcal/mol): -2003.66761245
Atomization free energy at 298.15 K (kcal/mol): -1830.2209873051