Molecule SMILES: C1OC11C2CC1COC2
Rotational constants A, B, C (GHz): 2.92113, 1.55406, 1.53045
Dipole moment mu (Debye): 2.3084
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 975.3595
Zero-point vibrational energy (Hartree): 0.161446
Internal energy at 0 K (Hartree): -422.988927
Internal energy at 298.15 K (Hartree): -422.981787
Enthalpy at 298.15 K (Hartree): -422.980842
Free energy at 298.15 K (Hartree): -423.020224
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1838.3723292151
Atomization energy at 298.15 K (kcal/mol): -1850.778809654
Atomization enthalpy at 298.15 K (kcal/mol): -1861.447090163
Atomization free energy at 298.15 K (kcal/mol): -1708.5005565391