Molecule SMILES: COC(=O)CC1OC1C
Rotational constants A, B, C (GHz): 4.27538, 0.75543, 0.70457
Dipole moment mu (Debye): 2.4957
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1654.4738
Zero-point vibrational energy (Hartree): 0.156374
Internal energy at 0 K (Hartree): -460.178929
Internal energy at 298.15 K (Hartree): -460.168753
Enthalpy at 298.15 K (Hartree): -460.167809
Free energy at 298.15 K (Hartree): -460.216046
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1820.9244414701
Atomization energy at 298.15 K (kcal/mol): -1831.425177076
Atomization enthalpy at 298.15 K (kcal/mol): -1842.094085094
Atomization free energy at 298.15 K (kcal/mol): -1694.448747502