Molecule SMILES: COC1(C)CCC(C)=C1
Rotational constants A, B, C (GHz): 2.4981, 1.19464, 1.06662
Dipole moment mu (Debye): 1.1963
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1319.4466
Zero-point vibrational energy (Hartree): 0.203928
Internal energy at 0 K (Hartree): -388.307341
Internal energy at 298.15 K (Hartree): -388.297159
Enthalpy at 298.15 K (Hartree): -388.296215
Free energy at 298.15 K (Hartree): -388.342237
Heat capacity at 298.15 K (cal/mol K): 38.064
Atomization energy at 0 K (kcal/mol): -2174.1705928761
Atomization energy at 298.15 K (kcal/mol): -2188.2230294221
Atomization enthalpy at 298.15 K (kcal/mol): -2201.26392146
Atomization free energy at 298.15 K (kcal/mol): -2020.071325219