Molecule SMILES: C1C2CC=CC1O2
Rotational constants A, B, C (GHz): 4.28774, 3.50844, 2.72222
Dipole moment mu (Debye): 1.692
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 571.8519
Zero-point vibrational energy (Hartree): 0.127757
Internal energy at 0 K (Hartree): -308.500974
Internal energy at 298.15 K (Hartree): -308.49576
Enthalpy at 298.15 K (Hartree): -308.494815
Free energy at 298.15 K (Hartree): -308.529551
Heat capacity at 298.15 K (cal/mol K): 21.462
Atomization energy at 0 K (kcal/mol): -1476.892004711
Atomization energy at 298.15 K (kcal/mol): -1486.9522289991
Atomization enthalpy at 298.15 K (kcal/mol): -1495.249780506
Atomization free energy at 298.15 K (kcal/mol): -1377.1946298091