Molecule SMILES: CC1C2OCCC=CC12
Rotational constants A, B, C (GHz): 2.7377, 1.52449, 1.23589
Dipole moment mu (Debye): 1.0656
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1109.7441
Zero-point vibrational energy (Hartree): 0.183923
Internal energy at 0 K (Hartree): -387.077233
Internal energy at 298.15 K (Hartree): -387.068922
Enthalpy at 298.15 K (Hartree): -387.067978
Free energy at 298.15 K (Hartree): -387.10974
Heat capacity at 298.15 K (cal/mol K): 32.756
Atomization energy at 0 K (kcal/mol): -2030.118371818
Atomization energy at 298.15 K (kcal/mol): -2043.567772215
Atomization enthalpy at 298.15 K (kcal/mol): -2055.422672243
Atomization free energy at 298.15 K (kcal/mol): -1887.890946932