Molecule SMILES: CC1OCC11CC(=O)N1
Rotational constants A, B, C (GHz): 3.43511, 1.13323, 0.99659
Dipole moment mu (Debye): 2.0716
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1213.145
Zero-point vibrational energy (Hartree): 0.14678
Internal energy at 0 K (Hartree): -439.091744
Internal energy at 298.15 K (Hartree): -439.083194
Enthalpy at 298.15 K (Hartree): -439.08225
Free energy at 298.15 K (Hartree): -439.125391
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1754.2867507241
Atomization energy at 298.15 K (kcal/mol): -1764.9192632201
Atomization enthalpy at 298.15 K (kcal/mol): -1774.995175233
Atomization free energy at 298.15 K (kcal/mol): -1632.266998165