Molecule SMILES: CC1OCC11CCC1=O
Rotational constants A, B, C (GHz): 2.53161, 1.35742, 1.202
Dipole moment mu (Debye): 3.0942
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1137.5496
Zero-point vibrational energy (Hartree): 0.157766
Internal energy at 0 K (Hartree): -423.017905
Internal energy at 298.15 K (Hartree): -423.009044
Enthalpy at 298.15 K (Hartree): -423.008099
Free energy at 298.15 K (Hartree): -423.05262
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1856.5562850171
Atomization energy at 298.15 K (kcal/mol): -1867.8828224671
Atomization enthalpy at 298.15 K (kcal/mol): -1878.551102976
Atomization free energy at 298.15 K (kcal/mol): -1728.829338103