Molecule SMILES: CC1CC2(CO2)C(=O)O1
Rotational constants A, B, C (GHz): 2.5691, 1.59251, 1.19534
Dipole moment mu (Debye): 4.3982
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1064.8664
Zero-point vibrational energy (Hartree): 0.135613
Internal energy at 0 K (Hartree): -458.990132
Internal energy at 298.15 K (Hartree): -458.982055
Enthalpy at 298.15 K (Hartree): -458.981111
Free energy at 298.15 K (Hartree): -459.023206
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1702.7952447111
Atomization energy at 298.15 K (kcal/mol): -1712.83601622
Atomization enthalpy at 298.15 K (kcal/mol): -1722.3189322281
Atomization free energy at 298.15 K (kcal/mol): -1587.1534936281