Molecule SMILES: CCC1(CC1)OC(=O)C
Rotational constants A, B, C (GHz): 2.23823, 1.26076, 1.05298
Dipole moment mu (Debye): 1.6336
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1294.6378
Zero-point vibrational energy (Hartree): 0.179417
Internal energy at 0 K (Hartree): -424.259104
Internal energy at 298.15 K (Hartree): -424.248771
Enthalpy at 298.15 K (Hartree): -424.247827
Free energy at 298.15 K (Hartree): -424.295226
Heat capacity at 298.15 K (cal/mol K): 37.062
Atomization energy at 0 K (kcal/mol): -2007.5682083941
Atomization energy at 298.15 K (kcal/mol): -2019.748158084
Atomization enthalpy at 298.15 K (kcal/mol): -2031.603058112
Atomization free energy at 298.15 K (kcal/mol): -1867.3532048711