Molecule SMILES: OC12COC1C2C1CC1
Rotational constants A, B, C (GHz): 2.88883, 1.19423, 1.02922
Dipole moment mu (Debye): 2.1637
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1228.8477
Zero-point vibrational energy (Hartree): 0.158507
Internal energy at 0 K (Hartree): -422.953635
Internal energy at 298.15 K (Hartree): -422.945206
Enthalpy at 298.15 K (Hartree): -422.944262
Free energy at 298.15 K (Hartree): -422.987025
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1816.2262815871
Atomization energy at 298.15 K (kcal/mol): -1827.823902925
Atomization enthalpy at 298.15 K (kcal/mol): -1838.492810943
Atomization free energy at 298.15 K (kcal/mol): -1687.667885248