Molecule SMILES: CC1C2CC3CC2C13O
Rotational constants A, B, C (GHz): 2.44572, 1.89787, 1.43531
Dipole moment mu (Debye): 1.2903
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1007.0605
Zero-point vibrational energy (Hartree): 0.184114
Internal energy at 0 K (Hartree): -387.061448
Internal energy at 298.15 K (Hartree): -387.053614
Enthalpy at 298.15 K (Hartree): -387.05267
Free energy at 298.15 K (Hartree): -387.093155
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -2020.213142253
Atomization energy at 298.15 K (kcal/mol): -2033.9618644431
Atomization enthalpy at 298.15 K (kcal/mol): -2045.816764471
Atomization free energy at 298.15 K (kcal/mol): -1877.4837101671