Molecule SMILES: CC1=CC2CC2(C)OC1
Rotational constants A, B, C (GHz): 3.42829, 1.25921, 1.07778
Dipole moment mu (Debye): 0.9333
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1218.3334
Zero-point vibrational energy (Hartree): 0.18225
Internal energy at 0 K (Hartree): -387.091787
Internal energy at 298.15 K (Hartree): -387.083045
Enthalpy at 298.15 K (Hartree): -387.082101
Free energy at 298.15 K (Hartree): -387.124556
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -2039.2511378041
Atomization energy at 298.15 K (kcal/mol): -2052.4300818221
Atomization enthalpy at 298.15 K (kcal/mol): -2064.28498185
Atomization free energy at 298.15 K (kcal/mol): -1897.1881202761