Molecule SMILES: CC1CC(C1)OCCO
Rotational constants A, B, C (GHz): 5.02715, 0.65943, 0.62402
Dipole moment mu (Debye): 2.3255
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1865.4493
Zero-point vibrational energy (Hartree): 0.204583
Internal energy at 0 K (Hartree): -425.408519
Internal energy at 298.15 K (Hartree): -425.398322
Enthalpy at 298.15 K (Hartree): -425.397378
Free energy at 298.15 K (Hartree): -425.444885
Heat capacity at 298.15 K (cal/mol K): 37.209
Atomization energy at 0 K (kcal/mol): -2100.9848457151
Atomization energy at 298.15 K (kcal/mol): -2115.0272421171
Atomization enthalpy at 298.15 K (kcal/mol): -2128.068134155
Atomization free energy at 298.15 K (kcal/mol): -1947.5519926161