Molecule SMILES: CC1CC2(C1)OCC=C2
Rotational constants A, B, C (GHz): 3.8709, 1.13818, 1.0368
Dipole moment mu (Debye): 1.2174
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1248.5632
Zero-point vibrational energy (Hartree): 0.182542
Internal energy at 0 K (Hartree): -387.089956
Internal energy at 298.15 K (Hartree): -387.08145
Enthalpy at 298.15 K (Hartree): -387.080506
Free energy at 298.15 K (Hartree): -387.123155
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -2038.102168825
Atomization energy at 298.15 K (kcal/mol): -2051.4292049671
Atomization enthalpy at 298.15 K (kcal/mol): -2063.284104995
Atomization free energy at 298.15 K (kcal/mol): -1896.3089801671