Molecule SMILES: CC1C(=O)OC11COC1
Rotational constants A, B, C (GHz): 3.12131, 1.27941, 1.06438
Dipole moment mu (Debye): 2.7877
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1138.6676
Zero-point vibrational energy (Hartree): 0.135042
Internal energy at 0 K (Hartree): -458.968882
Internal energy at 298.15 K (Hartree): -458.960564
Enthalpy at 298.15 K (Hartree): -458.959619
Free energy at 298.15 K (Hartree): -459.002363
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1689.4606784611
Atomization energy at 298.15 K (kcal/mol): -1699.350220301
Atomization enthalpy at 298.15 K (kcal/mol): -1708.8325088
Atomization free energy at 298.15 K (kcal/mol): -1574.074323541