Molecule SMILES: CC1OC2C1COC2=O
Rotational constants A, B, C (GHz): 2.76159, 1.56671, 1.3225
Dipole moment mu (Debye): 5.147
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1009.8855
Zero-point vibrational energy (Hartree): 0.136954
Internal energy at 0 K (Hartree): -458.985687
Internal energy at 298.15 K (Hartree): -458.978053
Enthalpy at 298.15 K (Hartree): -458.977109
Free energy at 298.15 K (Hartree): -459.018232
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1700.0059672061
Atomization energy at 298.15 K (kcal/mol): -1710.3247252021
Atomization enthalpy at 298.15 K (kcal/mol): -1719.80764121
Atomization free energy at 298.15 K (kcal/mol): -1584.0322638621