Molecule SMILES: OC1C2CC3CC3C12O
Rotational constants A, B, C (GHz): 2.15109, 1.78512, 1.49911
Dipole moment mu (Debye): 1.0076
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 997.5952
Zero-point vibrational energy (Hartree): 0.159839
Internal energy at 0 K (Hartree): -422.989143
Internal energy at 298.15 K (Hartree): -422.981166
Enthalpy at 298.15 K (Hartree): -422.980222
Free energy at 298.15 K (Hartree): -423.020959
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1838.5078711591
Atomization energy at 298.15 K (kcal/mol): -1850.3891265651
Atomization enthalpy at 298.15 K (kcal/mol): -1861.058034583
Atomization free energy at 298.15 K (kcal/mol): -1708.961775654