Molecule SMILES: C1C2CC3C=CC2OC13
Rotational constants A, B, C (GHz): 2.76593, 2.21555, 1.93127
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 832.3223
Zero-point vibrational energy (Hartree): 0.164569
Internal energy at 0 K (Hartree): -385.887604
Internal energy at 298.15 K (Hartree): -385.881882
Enthalpy at 298.15 K (Hartree): -385.880938
Free energy at 298.15 K (Hartree): -385.917175
Heat capacity at 298.15 K (cal/mol K): 26.207
Atomization energy at 0 K (kcal/mol): -1911.4670875711
Atomization energy at 298.15 K (kcal/mol): -1924.7640032811
Atomization enthalpy at 298.15 K (kcal/mol): -1935.432911299
Atomization free energy at 298.15 K (kcal/mol): -1780.7682580331