Molecule SMILES: CC1CC2(CC2)C(=O)O1
Rotational constants A, B, C (GHz): 2.59007, 1.52717, 1.16848
Dipole moment mu (Debye): 4.3256
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1114.8639
Zero-point vibrational energy (Hartree): 0.159959
Internal energy at 0 K (Hartree): -423.074175
Internal energy at 298.15 K (Hartree): -423.065892
Enthalpy at 298.15 K (Hartree): -423.064948
Free energy at 298.15 K (Hartree): -423.107285
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1891.8662164471
Atomization energy at 298.15 K (kcal/mol): -1903.5554540991
Atomization enthalpy at 298.15 K (kcal/mol): -1914.2243621171
Atomization free energy at 298.15 K (kcal/mol): -1763.1321175881