Molecule SMILES: CC1C2CC3(O)CC3C12
Rotational constants A, B, C (GHz): 3.08802, 1.34642, 1.25548
Dipole moment mu (Debye): 1.214
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1112.5914
Zero-point vibrational energy (Hartree): 0.183741
Internal energy at 0 K (Hartree): -387.061495
Internal energy at 298.15 K (Hartree): -387.05328
Enthalpy at 298.15 K (Hartree): -387.052336
Free energy at 298.15 K (Hartree): -387.093648
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -2020.242635176
Atomization energy at 298.15 K (kcal/mol): -2033.752276437
Atomization enthalpy at 298.15 K (kcal/mol): -2045.607176465
Atomization free energy at 298.15 K (kcal/mol): -1877.793072104