Molecule SMILES: CC1OC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.59551, 1.79528, 1.58133
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 956.8704
Zero-point vibrational energy (Hartree): 0.161411
Internal energy at 0 K (Hartree): -423.045293
Internal energy at 298.15 K (Hartree): -423.038008
Enthalpy at 298.15 K (Hartree): -423.037064
Free energy at 298.15 K (Hartree): -423.076668
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1873.7425015091
Atomization energy at 298.15 K (kcal/mol): -1886.057993143
Atomization enthalpy at 298.15 K (kcal/mol): -1896.726901161
Atomization free energy at 298.15 K (kcal/mol): -1743.919674535