Molecule SMILES: CC1(CC1)C12CC1CO2
Rotational constants A, B, C (GHz): 2.89307, 1.46648, 1.18277
Dipole moment mu (Debye): 1.5359
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1130.9142
Zero-point vibrational energy (Hartree): 0.182002
Internal energy at 0 K (Hartree): -387.037849
Internal energy at 298.15 K (Hartree): -387.029323
Enthalpy at 298.15 K (Hartree): -387.028379
Free energy at 298.15 K (Hartree): -387.070803
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -2005.4045573621
Atomization energy at 298.15 K (kcal/mol): -2018.7190433241
Atomization enthalpy at 298.15 K (kcal/mol): -2030.573943352
Atomization free energy at 298.15 K (kcal/mol): -1863.4576289991