Molecule SMILES: CC1OC11C(O)CC1=O
Rotational constants A, B, C (GHz): 2.23443, 1.60848, 1.08173
Dipole moment mu (Debye): 3.7191
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1125.4253
Zero-point vibrational energy (Hartree): 0.132857
Internal energy at 0 K (Hartree): -458.944081
Internal energy at 298.15 K (Hartree): -458.9351
Enthalpy at 298.15 K (Hartree): -458.934155
Free energy at 298.15 K (Hartree): -458.977805
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1673.8978277521
Atomization energy at 298.15 K (kcal/mol): -1683.3713311251
Atomization enthalpy at 298.15 K (kcal/mol): -1692.853619624
Atomization free energy at 298.15 K (kcal/mol): -1558.6639575191