Molecule SMILES: CC1OC2CC=CC12C
Rotational constants A, B, C (GHz): 2.16127, 1.6888, 1.48409
Dipole moment mu (Debye): 1.5596
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1062.6558
Zero-point vibrational energy (Hartree): 0.18256
Internal energy at 0 K (Hartree): -387.098965
Internal energy at 298.15 K (Hartree): -387.090425
Enthalpy at 298.15 K (Hartree): -387.089481
Free energy at 298.15 K (Hartree): -387.131647
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -2043.7553974061
Atomization energy at 298.15 K (kcal/mol): -2057.061098242
Atomization enthalpy at 298.15 K (kcal/mol): -2068.91599827
Atomization free energy at 298.15 K (kcal/mol): -1901.637786595