Molecule SMILES: CCC12CC(C1)C(=O)O2
Rotational constants A, B, C (GHz): 3.09695, 1.34381, 1.1514
Dipole moment mu (Debye): 4.3935
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1132.0025
Zero-point vibrational energy (Hartree): 0.16004
Internal energy at 0 K (Hartree): -423.056944
Internal energy at 298.15 K (Hartree): -423.049003
Enthalpy at 298.15 K (Hartree): -423.048059
Free energy at 298.15 K (Hartree): -423.089441
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1881.0536088681
Atomization energy at 298.15 K (kcal/mol): -1892.9574545981
Atomization enthalpy at 298.15 K (kcal/mol): -1903.6263626161
Atomization free energy at 298.15 K (kcal/mol): -1751.9348469921