Molecule SMILES: CC(O)C(C)C1CN1C
Rotational constants A, B, C (GHz): 2.46873, 1.09573, 0.92049
Dipole moment mu (Debye): 1.7278
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1414.7968
Zero-point vibrational energy (Hartree): 0.215075
Internal energy at 0 K (Hartree): -405.516604
Internal energy at 298.15 K (Hartree): -405.505698
Enthalpy at 298.15 K (Hartree): -405.504754
Free energy at 298.15 K (Hartree): -405.552359
Heat capacity at 298.15 K (cal/mol K): 40.527
Atomization energy at 0 K (kcal/mol): -2156.538217485
Atomization energy at 298.15 K (kcal/mol): -2171.02426275
Atomization enthalpy at 298.15 K (kcal/mol): -2184.658150793
Atomization free energy at 298.15 K (kcal/mol): -1995.9843922541