Molecule SMILES: CC1C2C=CC1(O)C2O
Rotational constants A, B, C (GHz): 2.14593, 1.67143, 1.56778
Dipole moment mu (Debye): 2.2624
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1008.8741
Zero-point vibrational energy (Hartree): 0.158442
Internal energy at 0 K (Hartree): -422.991753
Internal energy at 298.15 K (Hartree): -422.983278
Enthalpy at 298.15 K (Hartree): -422.982334
Free energy at 298.15 K (Hartree): -423.023962
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1840.1456696491
Atomization energy at 298.15 K (kcal/mol): -1851.7144255731
Atomization enthalpy at 298.15 K (kcal/mol): -1862.383333591
Atomization free energy at 298.15 K (kcal/mol): -1710.8461851811