Molecule SMILES: C1CC1C1OC2CC2O1
Rotational constants A, B, C (GHz): 3.93823, 1.20668, 1.15171
Dipole moment mu (Debye): 0.9129
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1140.8516
Zero-point vibrational energy (Hartree): 0.159824
Internal energy at 0 K (Hartree): -422.98744
Internal energy at 298.15 K (Hartree): -422.979735
Enthalpy at 298.15 K (Hartree): -422.978791
Free energy at 298.15 K (Hartree): -423.020078
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1837.4392233321
Atomization energy at 298.15 K (kcal/mol): -1849.491161186
Atomization enthalpy at 298.15 K (kcal/mol): -1860.160069204
Atomization free energy at 298.15 K (kcal/mol): -1708.408940225