Molecule SMILES: O=CC1COC2CC12
Rotational constants A, B, C (GHz): 3.82897, 1.82174, 1.55385
Dipole moment mu (Debye): 2.6029
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 841.6837
Zero-point vibrational energy (Hartree): 0.131102
Internal energy at 0 K (Hartree): -383.731004
Internal energy at 298.15 K (Hartree): -383.724021
Enthalpy at 298.15 K (Hartree): -383.723077
Free energy at 298.15 K (Hartree): -383.762677
Heat capacity at 298.15 K (cal/mol K): 25.999
Atomization energy at 0 K (kcal/mol): -1580.71399627
Atomization energy at 298.15 K (kcal/mol): -1590.552709881
Atomization enthalpy at 298.15 K (kcal/mol): -1599.443257393
Atomization free energy at 298.15 K (kcal/mol): -1473.576247155