Molecule SMILES: CC1(C2(CC2)C(=O)O1)C
Rotational constants A, B, C (GHz): 2.09012, 1.68809, 1.29218
Dipole moment mu (Debye): 4.4453
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1087.1626
Zero-point vibrational energy (Hartree): 0.157447
Internal energy at 0 K (Hartree): -423.057007
Internal energy at 298.15 K (Hartree): -423.048021
Enthalpy at 298.15 K (Hartree): -423.047077
Free energy at 298.15 K (Hartree): -423.090263
Heat capacity at 298.15 K (cal/mol K): 34.026
Atomization energy at 0 K (kcal/mol): -1881.0931419351
Atomization energy at 298.15 K (kcal/mol): -1892.34124076
Atomization enthalpy at 298.15 K (kcal/mol): -1903.010148778
Atomization free energy at 298.15 K (kcal/mol): -1752.45065939