Molecule SMILES: OC12CC1C=CC1OC21
Rotational constants A, B, C (GHz): 2.64142, 1.8268, 1.39067
Dipole moment mu (Debye): 0.6203
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 954.8918
Zero-point vibrational energy (Hartree): 0.136784
Internal energy at 0 K (Hartree): -421.799333
Internal energy at 298.15 K (Hartree): -421.792143
Enthalpy at 298.15 K (Hartree): -421.791199
Free energy at 298.15 K (Hartree): -421.830481
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1719.7430077831
Atomization energy at 298.15 K (kcal/mol): -1730.341007284
Atomization enthalpy at 298.15 K (kcal/mol): -1739.823923292
Atomization free energy at 298.15 K (kcal/mol): -1603.1486980381