Molecule SMILES: C1CC1C12OC1C1CC21
Rotational constants A, B, C (GHz): 4.05391, 1.24112, 1.14231
Dipole moment mu (Debye): 1.9259
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1134.3032
Zero-point vibrational energy (Hartree): 0.15903
Internal energy at 0 K (Hartree): -385.796985
Internal energy at 298.15 K (Hartree): -385.789364
Enthalpy at 298.15 K (Hartree): -385.78842
Free energy at 298.15 K (Hartree): -385.829356
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1854.6028495001
Atomization energy at 298.15 K (kcal/mol): -1866.708125619
Atomization enthalpy at 298.15 K (kcal/mol): -1877.377033637
Atomization free energy at 298.15 K (kcal/mol): -1725.6610451621