Molecule SMILES: CC(O)C1CN1C
Rotational constants A, B, C (GHz): 4.21618, 1.99909, 1.5426
Dipole moment mu (Debye): 1.3809
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 848.0778
Zero-point vibrational energy (Hartree): 0.158422
Internal energy at 0 K (Hartree): -326.941251
Internal energy at 298.15 K (Hartree): -326.932945
Enthalpy at 298.15 K (Hartree): -326.932001
Free energy at 298.15 K (Hartree): -326.973478
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1603.8803735321
Atomization energy at 298.15 K (kcal/mol): -1614.665370715
Atomization enthalpy at 298.15 K (kcal/mol): -1624.742537746
Atomization free energy at 298.15 K (kcal/mol): -1486.108856903