Molecule SMILES: CCC1(CC1C=O)OC
Rotational constants A, B, C (GHz): 2.23501, 1.10117, 0.95005
Dipole moment mu (Debye): 2.7086
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1372.0281
Zero-point vibrational energy (Hartree): 0.179321
Internal energy at 0 K (Hartree): -424.217867
Internal energy at 298.15 K (Hartree): -424.207551
Enthalpy at 298.15 K (Hartree): -424.206606
Free energy at 298.15 K (Hartree): -424.253385
Heat capacity at 298.15 K (cal/mol K): 37.099
Atomization energy at 0 K (kcal/mol): -1981.6916197611
Atomization energy at 298.15 K (kcal/mol): -1993.8822371041
Atomization enthalpy at 298.15 K (kcal/mol): -2005.7365096231
Atomization free energy at 298.15 K (kcal/mol): -1841.0976008021