Molecule SMILES: CC1C=CC2OC1C2O
Rotational constants A, B, C (GHz): 2.57185, 1.62312, 1.28224
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1051.583
Zero-point vibrational energy (Hartree): 0.160121
Internal energy at 0 K (Hartree): -423.007644
Internal energy at 298.15 K (Hartree): -422.999805
Enthalpy at 298.15 K (Hartree): -422.998861
Free energy at 298.15 K (Hartree): -423.039555
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1850.1174151681
Atomization energy at 298.15 K (kcal/mol): -1862.085266816
Atomization enthalpy at 298.15 K (kcal/mol): -1872.754174834
Atomization free energy at 298.15 K (kcal/mol): -1720.6309330181