Molecule SMILES: OC1CCN2CC2C1
Rotational constants A, B, C (GHz): 3.80811, 1.73335, 1.36529
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 935.7246
Zero-point vibrational energy (Hartree): 0.167698
Internal energy at 0 K (Hartree): -365.040876
Internal energy at 298.15 K (Hartree): -365.033574
Enthalpy at 298.15 K (Hartree): -365.032629
Free energy at 298.15 K (Hartree): -365.072114
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1762.5479067091
Atomization energy at 298.15 K (kcal/mol): -1774.852103181
Atomization enthalpy at 298.15 K (kcal/mol): -1785.521011199
Atomization free energy at 298.15 K (kcal/mol): -1635.028665274