Molecule SMILES: CC1C2(CC2)CC11CO1
Rotational constants A, B, C (GHz): 2.96651, 1.28538, 1.06604
Dipole moment mu (Debye): 1.7494
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1210.3007
Zero-point vibrational energy (Hartree): 0.181391
Internal energy at 0 K (Hartree): -387.047259
Internal energy at 298.15 K (Hartree): -387.03849
Enthalpy at 298.15 K (Hartree): -387.037546
Free energy at 298.15 K (Hartree): -387.080593
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -2011.3094170521
Atomization energy at 298.15 K (kcal/mol): -2024.4714183271
Atomization enthalpy at 298.15 K (kcal/mol): -2036.326318355
Atomization free energy at 298.15 K (kcal/mol): -1869.6009421091