Molecule SMILES: CN1CC(=O)CC1C=O
Rotational constants A, B, C (GHz): 2.03361, 1.5678, 1.06117
Dipole moment mu (Debye): 3.7544
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1162.317
Zero-point vibrational energy (Hartree): 0.145912
Internal energy at 0 K (Hartree): -439.10392
Internal energy at 298.15 K (Hartree): -439.095004
Enthalpy at 298.15 K (Hartree): -439.094059
Free energy at 298.15 K (Hartree): -439.138595
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1761.9273003081
Atomization energy at 298.15 K (kcal/mol): -1772.33014451
Atomization enthalpy at 298.15 K (kcal/mol): -1782.405429014
Atomization free energy at 298.15 K (kcal/mol): -1640.552627001