Molecule SMILES: CC1=C(C)C2CC1C2O
Rotational constants A, B, C (GHz): 2.58666, 1.36763, 1.13388
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1194.8916
Zero-point vibrational energy (Hartree): 0.182022
Internal energy at 0 K (Hartree): -387.070503
Internal energy at 298.15 K (Hartree): -387.061525
Enthalpy at 298.15 K (Hartree): -387.06058
Free energy at 298.15 K (Hartree): -387.103579
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -2025.895236248
Atomization energy at 298.15 K (kcal/mol): -2038.9260881421
Atomization enthalpy at 298.15 K (kcal/mol): -2050.780360661
Atomization free energy at 298.15 K (kcal/mol): -1884.0248639831