Molecule SMILES: CC1CC11OCC(C)=C1
Rotational constants A, B, C (GHz): 3.72836, 1.05091, 0.96305
Dipole moment mu (Debye): 1.5938
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1346.8764
Zero-point vibrational energy (Hartree): 0.181183
Internal energy at 0 K (Hartree): -387.092126
Internal energy at 298.15 K (Hartree): -387.082835
Enthalpy at 298.15 K (Hartree): -387.081891
Free energy at 298.15 K (Hartree): -387.126093
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -2039.4638633551
Atomization energy at 298.15 K (kcal/mol): -2052.298304932
Atomization enthalpy at 298.15 K (kcal/mol): -2064.15320496
Atomization free energy at 298.15 K (kcal/mol): -1898.1526016091