Molecule SMILES: O=CC12CC=CC1CO2
Rotational constants A, B, C (GHz): 2.47026, 1.72952, 1.31603
Dipole moment mu (Debye): 2.5714
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1000.9736
Zero-point vibrational energy (Hartree): 0.135999
Internal energy at 0 K (Hartree): -421.826719
Internal energy at 298.15 K (Hartree): -421.819118
Enthalpy at 298.15 K (Hartree): -421.818174
Free energy at 298.15 K (Hartree): -421.859075
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1736.9279692571
Atomization energy at 298.15 K (kcal/mol): -1747.268062559
Atomization enthalpy at 298.15 K (kcal/mol): -1756.750978567
Atomization free energy at 298.15 K (kcal/mol): -1621.091690384