Molecule SMILES: C1CC2=CC3OC3C2=C1
Rotational constants A, B, C (GHz): 3.90061, 1.49159, 1.17396
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1037.0077
Zero-point vibrational energy (Hartree): 0.138349
Internal energy at 0 K (Hartree): -384.688856
Internal energy at 298.15 K (Hartree): -384.682152
Enthalpy at 298.15 K (Hartree): -384.681208
Free energy at 298.15 K (Hartree): -384.719954
Heat capacity at 298.15 K (cal/mol K): 27.136
Atomization energy at 0 K (kcal/mol): -1787.093548753
Atomization energy at 298.15 K (kcal/mol): -1797.997145137
Atomization enthalpy at 298.15 K (kcal/mol): -1807.480061145
Atomization free energy at 298.15 K (kcal/mol): -1670.72388723