Molecule SMILES: O=CC1CC2COC12
Rotational constants A, B, C (GHz): 3.58827, 1.89219, 1.6905
Dipole moment mu (Debye): 3.1913
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 820.7101
Zero-point vibrational energy (Hartree): 0.13045
Internal energy at 0 K (Hartree): -383.70956
Internal energy at 298.15 K (Hartree): -383.702505
Enthalpy at 298.15 K (Hartree): -383.701561
Free energy at 298.15 K (Hartree): -383.74157
Heat capacity at 298.15 K (cal/mol K): 25.744
Atomization energy at 0 K (kcal/mol): -1567.2576932741
Atomization energy at 298.15 K (kcal/mol): -1577.051226237
Atomization enthalpy at 298.15 K (kcal/mol): -1585.941773749
Atomization free energy at 298.15 K (kcal/mol): -1460.3314146921