Molecule SMILES: CC1=CCOCC12CC2
Rotational constants A, B, C (GHz): 2.36174, 1.68753, 1.11304
Dipole moment mu (Debye): 1.3992
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1151.3345
Zero-point vibrational energy (Hartree): 0.183482
Internal energy at 0 K (Hartree): -387.087849
Internal energy at 298.15 K (Hartree): -387.079438
Enthalpy at 298.15 K (Hartree): -387.078494
Free energy at 298.15 K (Hartree): -387.120478
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -2036.7800073621
Atomization energy at 298.15 K (kcal/mol): -2050.166656859
Atomization enthalpy at 298.15 K (kcal/mol): -2062.021556887
Atomization free energy at 298.15 K (kcal/mol): -1894.629138574