Molecule SMILES: CC1OCC2C=CCC12
Rotational constants A, B, C (GHz): 2.5922, 1.69119, 1.22031
Dipole moment mu (Debye): 1.2867
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1088.619
Zero-point vibrational energy (Hartree): 0.185174
Internal energy at 0 K (Hartree): -387.114347
Internal energy at 298.15 K (Hartree): -387.106444
Enthalpy at 298.15 K (Hartree): -387.1055
Free energy at 298.15 K (Hartree): -387.147326
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -2053.4077408441
Atomization energy at 298.15 K (kcal/mol): -2067.113164913
Atomization enthalpy at 298.15 K (kcal/mol): -2078.968064941
Atomization free energy at 298.15 K (kcal/mol): -1911.476500206