Molecule SMILES: OC1CCC11C2CC1C2
Rotational constants A, B, C (GHz): 2.78965, 1.60066, 1.20776
Dipole moment mu (Debye): 1.3517
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1088.5203
Zero-point vibrational energy (Hartree): 0.184055
Internal energy at 0 K (Hartree): -387.024108
Internal energy at 298.15 K (Hartree): -387.016317
Enthalpy at 298.15 K (Hartree): -387.015373
Free energy at 298.15 K (Hartree): -387.056125
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1996.7819561931
Atomization energy at 298.15 K (kcal/mol): -2010.5576612701
Atomization enthalpy at 298.15 K (kcal/mol): -2022.412561298
Atomization free energy at 298.15 K (kcal/mol): -1854.247051897