Molecule SMILES: CC1(CC1)OCCOC
Rotational constants A, B, C (GHz): 3.07028, 0.90133, 0.77179
Dipole moment mu (Debye): 1.0999
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1592.8825
Zero-point vibrational energy (Hartree): 0.202676
Internal energy at 0 K (Hartree): -425.393766
Internal energy at 298.15 K (Hartree): -425.383055
Enthalpy at 298.15 K (Hartree): -425.38211
Free energy at 298.15 K (Hartree): -425.430807
Heat capacity at 298.15 K (cal/mol K): 38.49
Atomization energy at 0 K (kcal/mol): -2091.7272054381
Atomization energy at 298.15 K (kcal/mol): -2105.4470622141
Atomization enthalpy at 298.15 K (kcal/mol): -2118.487326743
Atomization free energy at 298.15 K (kcal/mol): -1938.717920914