Molecule SMILES: CC1C=CC2OC2C1C
Rotational constants A, B, C (GHz): 2.25074, 1.77984, 1.31026
Dipole moment mu (Debye): 1.7487
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1076.6067
Zero-point vibrational energy (Hartree): 0.183524
Internal energy at 0 K (Hartree): -387.090664
Internal energy at 298.15 K (Hartree): -387.082297
Enthalpy at 298.15 K (Hartree): -387.081353
Free energy at 298.15 K (Hartree): -387.122994
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -2038.5464451971
Atomization energy at 298.15 K (kcal/mol): -2051.9607050901
Atomization enthalpy at 298.15 K (kcal/mol): -2063.815605118
Atomization free energy at 298.15 K (kcal/mol): -1896.2079512181