Molecule SMILES: CC1OC2(C)CCC2=C1
Rotational constants A, B, C (GHz): 2.85526, 1.44216, 1.209
Dipole moment mu (Debye): 1.2034
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1143.5011
Zero-point vibrational energy (Hartree): 0.181933
Internal energy at 0 K (Hartree): -387.076545
Internal energy at 298.15 K (Hartree): -387.067914
Enthalpy at 298.15 K (Hartree): -387.06697
Free energy at 298.15 K (Hartree): -387.109332
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -2029.6866456261
Atomization energy at 298.15 K (kcal/mol): -2042.935243143
Atomization enthalpy at 298.15 K (kcal/mol): -2054.790143171
Atomization free energy at 298.15 K (kcal/mol): -1887.63492326