Molecule SMILES: OC1CC2C1C=CC2O
Rotational constants A, B, C (GHz): 2.97436, 1.3583, 1.09851
Dipole moment mu (Debye): 1.3055
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1128.7279
Zero-point vibrational energy (Hartree): 0.160243
Internal energy at 0 K (Hartree): -423.014485
Internal energy at 298.15 K (Hartree): -423.006334
Enthalpy at 298.15 K (Hartree): -423.00539
Free energy at 298.15 K (Hartree): -423.047583
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1854.410204237
Atomization energy at 298.15 K (kcal/mol): -1866.1822730771
Atomization enthalpy at 298.15 K (kcal/mol): -1876.851181095
Atomization free energy at 298.15 K (kcal/mol): -1725.66857527