Molecule SMILES: OC1CC(N2CC2)C1=O
Rotational constants A, B, C (GHz): 2.53701, 1.33627, 1.13924
Dipole moment mu (Debye): 3.8006
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1146.1441
Zero-point vibrational energy (Hartree): 0.146755
Internal energy at 0 K (Hartree): -439.041609
Internal energy at 298.15 K (Hartree): -439.033098
Enthalpy at 298.15 K (Hartree): -439.032153
Free energy at 298.15 K (Hartree): -439.075199
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1722.826587009
Atomization energy at 298.15 K (kcal/mol): -1733.483572356
Atomization enthalpy at 298.15 K (kcal/mol): -1743.55885686
Atomization free energy at 298.15 K (kcal/mol): -1600.771066437