Molecule SMILES: C1CC2C1C1C3OC3C21
Rotational constants A, B, C (GHz): 3.04454, 1.79596, 1.69751
Dipole moment mu (Debye): 1.6715
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 902.344
Zero-point vibrational energy (Hartree): 0.16121
Internal energy at 0 K (Hartree): -385.797073
Internal energy at 298.15 K (Hartree): -385.790549
Enthalpy at 298.15 K (Hartree): -385.789604
Free energy at 298.15 K (Hartree): -385.827591
Heat capacity at 298.15 K (cal/mol K): 27.882
Atomization energy at 0 K (kcal/mol): -1854.6580702921
Atomization energy at 298.15 K (kcal/mol): -1867.4517237841
Atomization enthalpy at 298.15 K (kcal/mol): -1878.120004293
Atomization free energy at 298.15 K (kcal/mol): -1724.5534917771