Molecule SMILES: CC1OC1C12CCC1O2
Rotational constants A, B, C (GHz): 3.36611, 1.15489, 1.08978
Dipole moment mu (Debye): 0.4692
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1201.3034
Zero-point vibrational energy (Hartree): 0.157887
Internal energy at 0 K (Hartree): -422.969432
Internal energy at 298.15 K (Hartree): -422.960953
Enthalpy at 298.15 K (Hartree): -422.960009
Free energy at 298.15 K (Hartree): -423.002912
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1826.1390412601
Atomization energy at 298.15 K (kcal/mol): -1837.7052871481
Atomization enthalpy at 298.15 K (kcal/mol): -1848.374195166
Atomization free energy at 298.15 K (kcal/mol): -1697.637120731