Molecule SMILES: CC1(COCCC1=O)C
Rotational constants A, B, C (GHz): 2.17184, 1.66342, 1.24216
Dipole moment mu (Debye): 1.5253
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1113.5608
Zero-point vibrational energy (Hartree): 0.182304
Internal energy at 0 K (Hartree): -424.260417
Internal energy at 298.15 K (Hartree): -424.25133
Enthalpy at 298.15 K (Hartree): -424.250385
Free energy at 298.15 K (Hartree): -424.293737
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -2008.3921277111
Atomization energy at 298.15 K (kcal/mol): -2021.353953615
Atomization enthalpy at 298.15 K (kcal/mol): -2033.208226134
Atomization free energy at 298.15 K (kcal/mol): -1866.4188439701