Molecule SMILES: OC1C=CC2CC12O
Rotational constants A, B, C (GHz): 2.67651, 2.51335, 1.68783
Dipole moment mu (Debye): 1.5697
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 804.0996
Zero-point vibrational energy (Hartree): 0.130472
Internal energy at 0 K (Hartree): -383.722849
Internal energy at 298.15 K (Hartree): -383.715611
Enthalpy at 298.15 K (Hartree): -383.714667
Free energy at 298.15 K (Hartree): -383.753778
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1575.5966603751
Atomization energy at 298.15 K (kcal/mol): -1585.2753591911
Atomization enthalpy at 298.15 K (kcal/mol): -1594.165906703
Atomization free energy at 298.15 K (kcal/mol): -1467.9920445641