Molecule SMILES: OC1C2CC1C(=O)CO2
Rotational constants A, B, C (GHz): 2.68874, 1.588, 1.25185
Dipole moment mu (Debye): 2.7927
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1015.8824
Zero-point vibrational energy (Hartree): 0.136337
Internal energy at 0 K (Hartree): -458.95451
Internal energy at 298.15 K (Hartree): -458.946811
Enthalpy at 298.15 K (Hartree): -458.945867
Free energy at 298.15 K (Hartree): -458.986743
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1680.4421191131
Atomization energy at 298.15 K (kcal/mol): -1690.7200890241
Atomization enthalpy at 298.15 K (kcal/mol): -1700.203005032
Atomization free energy at 298.15 K (kcal/mol): -1564.272632961