Molecule SMILES: OC1C2CC3CC2C13O
Rotational constants A, B, C (GHz): 2.46952, 1.96207, 1.47435
Dipole moment mu (Debye): 1.3934
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 949.8761
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -422.990466
Internal energy at 298.15 K (Hartree): -422.982996
Enthalpy at 298.15 K (Hartree): -422.982052
Free energy at 298.15 K (Hartree): -423.021755
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1839.3380655661
Atomization energy at 298.15 K (kcal/mol): -1851.5374680351
Atomization enthalpy at 298.15 K (kcal/mol): -1862.206376053
Atomization free energy at 298.15 K (kcal/mol): -1709.4612728181