Molecule SMILES: CN1CC(=O)C1C1CO1
Rotational constants A, B, C (GHz): 2.48833, 1.44656, 1.04772
Dipole moment mu (Debye): 3.1695
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1173.5478
Zero-point vibrational energy (Hartree): 0.145537
Internal energy at 0 K (Hartree): -439.044273
Internal energy at 298.15 K (Hartree): -439.035498
Enthalpy at 298.15 K (Hartree): -439.034554
Free energy at 298.15 K (Hartree): -439.078213
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1724.498270985
Atomization energy at 298.15 K (kcal/mol): -1734.989593956
Atomization enthalpy at 298.15 K (kcal/mol): -1745.065505969
Atomization free energy at 298.15 K (kcal/mol): -1602.662378563