Molecule SMILES: OC1C2CC1(CO2)C=O
Rotational constants A, B, C (GHz): 2.43548, 1.66233, 1.21142
Dipole moment mu (Debye): 3.2505
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1030.2496
Zero-point vibrational energy (Hartree): 0.135691
Internal energy at 0 K (Hartree): -458.935116
Internal energy at 298.15 K (Hartree): -458.927212
Enthalpy at 298.15 K (Hartree): -458.926267
Free energy at 298.15 K (Hartree): -458.967638
Heat capacity at 298.15 K (cal/mol K): 30.138
Atomization energy at 0 K (kcal/mol): -1668.2722095671
Atomization energy at 298.15 K (kcal/mol): -1678.4215401331
Atomization enthalpy at 298.15 K (kcal/mol): -1687.903828632
Atomization free energy at 298.15 K (kcal/mol): -1552.2840735161