Molecule SMILES: CC1C2CC1(CO2)C=O
Rotational constants A, B, C (GHz): 2.41886, 1.61022, 1.22915
Dipole moment mu (Debye): 1.7014
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1070.1454
Zero-point vibrational energy (Hartree): 0.159135
Internal energy at 0 K (Hartree): -423.010517
Internal energy at 298.15 K (Hartree): -423.002285
Enthalpy at 298.15 K (Hartree): -423.001341
Free energy at 298.15 K (Hartree): -423.043536
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1851.9202485251
Atomization energy at 298.15 K (kcal/mol): -1863.6414891361
Atomization enthalpy at 298.15 K (kcal/mol): -1874.3103971541
Atomization free energy at 298.15 K (kcal/mol): -1723.1290463471