Molecule SMILES: OC1COC2CCC1C2
Rotational constants A, B, C (GHz): 2.57311, 1.69923, 1.47408
Dipole moment mu (Debye): 1.7003
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 999.9574
Zero-point vibrational energy (Hartree): 0.186413
Internal energy at 0 K (Hartree): -424.24313
Internal energy at 298.15 K (Hartree): -424.235688
Enthalpy at 298.15 K (Hartree): -424.234744
Free energy at 298.15 K (Hartree): -424.274551
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1997.5443796281
Atomization energy at 298.15 K (kcal/mol): -2011.538457837
Atomization enthalpy at 298.15 K (kcal/mol): -2023.393357865
Atomization free energy at 298.15 K (kcal/mol): -1854.379456296