Molecule SMILES: CC1C=CC2OC2C1O
Rotational constants A, B, C (GHz): 2.29041, 1.80967, 1.32299
Dipole moment mu (Debye): 1.4064
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1026.3708
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -423.016286
Internal energy at 298.15 K (Hartree): -423.008166
Enthalpy at 298.15 K (Hartree): -423.007222
Free energy at 298.15 K (Hartree): -423.048517
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1855.5403479461
Atomization energy at 298.15 K (kcal/mol): -1867.3318695651
Atomization enthalpy at 298.15 K (kcal/mol): -1878.0007775831
Atomization free energy at 298.15 K (kcal/mol): -1726.2546686761