Molecule SMILES: CC1=C(C2(CC2)OC1)C
Rotational constants A, B, C (GHz): 2.67681, 1.4616, 1.04297
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1216.8905
Zero-point vibrational energy (Hartree): 0.180781
Internal energy at 0 K (Hartree): -387.095249
Internal energy at 298.15 K (Hartree): -387.085794
Enthalpy at 298.15 K (Hartree): -387.08485
Free energy at 298.15 K (Hartree): -387.129498
Heat capacity at 298.15 K (cal/mol K): 35.402
Atomization energy at 0 K (kcal/mol): -2041.4235739621
Atomization energy at 298.15 K (kcal/mol): -2054.1551040631
Atomization enthalpy at 298.15 K (kcal/mol): -2066.010004091
Atomization free energy at 298.15 K (kcal/mol): -1900.2892697541