Molecule SMILES: O=C1OCC11C2CC1C2
Rotational constants A, B, C (GHz): 3.19721, 1.59522, 1.22561
Dipole moment mu (Debye): 4.107
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1009.372
Zero-point vibrational energy (Hartree): 0.13768
Internal energy at 0 K (Hartree): -421.797851
Internal energy at 298.15 K (Hartree): -421.790899
Enthalpy at 298.15 K (Hartree): -421.789955
Free energy at 298.15 K (Hartree): -421.829305
Heat capacity at 298.15 K (cal/mol K): 27.349
Atomization energy at 0 K (kcal/mol): -1718.813039445
Atomization energy at 298.15 K (kcal/mol): -1729.5603860881
Atomization enthalpy at 298.15 K (kcal/mol): -1739.043302096
Atomization free energy at 298.15 K (kcal/mol): -1602.410747454