Molecule SMILES: CC(CO)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.1474, 1.17611, 0.99079
Dipole moment mu (Debye): 0.9956
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1371.6274
Zero-point vibrational energy (Hartree): 0.214809
Internal energy at 0 K (Hartree): -405.515779
Internal energy at 298.15 K (Hartree): -405.504717
Enthalpy at 298.15 K (Hartree): -405.503772
Free energy at 298.15 K (Hartree): -405.551487
Heat capacity at 298.15 K (cal/mol K): 40.947
Atomization energy at 0 K (kcal/mol): -2156.0205225601
Atomization energy at 298.15 K (kcal/mol): -2170.4086764211
Atomization enthalpy at 298.15 K (kcal/mol): -2184.041936955
Atomization free energy at 298.15 K (kcal/mol): -1995.437204406