Molecule SMILES: CC1CCC=C2COC12
Rotational constants A, B, C (GHz): 2.48706, 1.6918, 1.25507
Dipole moment mu (Debye): 1.6891
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1082.7927
Zero-point vibrational energy (Hartree): 0.184393
Internal energy at 0 K (Hartree): -387.082005
Internal energy at 298.15 K (Hartree): -387.073924
Enthalpy at 298.15 K (Hartree): -387.07298
Free energy at 298.15 K (Hartree): -387.114182
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -2033.112844766
Atomization energy at 298.15 K (kcal/mol): -2046.7065722331
Atomization enthalpy at 298.15 K (kcal/mol): -2058.561472261
Atomization free energy at 298.15 K (kcal/mol): -1890.6783419101