Molecule SMILES: CCC1C=CC2C(O)C12
Rotational constants A, B, C (GHz): 2.75918, 1.30076, 1.14217
Dipole moment mu (Debye): 1.4889
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1193.1883
Zero-point vibrational energy (Hartree): 0.183164
Internal energy at 0 K (Hartree): -387.083739
Internal energy at 298.15 K (Hartree): -387.075111
Enthalpy at 298.15 K (Hartree): -387.074167
Free energy at 298.15 K (Hartree): -387.116804
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -2034.200945372
Atomization energy at 298.15 K (kcal/mol): -2047.4514254161
Atomization enthalpy at 298.15 K (kcal/mol): -2059.306325444
Atomization free energy at 298.15 K (kcal/mol): -1892.3236705081