Molecule SMILES: CCCOC1(CC1)CC
Rotational constants A, B, C (GHz): 2.50786, 0.87509, 0.73591
Dipole moment mu (Debye): 0.9347
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1716.3023
Zero-point vibrational energy (Hartree): 0.226445
Internal energy at 0 K (Hartree): -389.482103
Internal energy at 298.15 K (Hartree): -389.470985
Enthalpy at 298.15 K (Hartree): -389.470041
Free energy at 298.15 K (Hartree): -389.51922
Heat capacity at 298.15 K (cal/mol K): 40.431
Atomization energy at 0 K (kcal/mol): -2283.49270082
Atomization energy at 298.15 K (kcal/mol): -2298.73489443
Atomization enthalpy at 298.15 K (kcal/mol): -2312.961778478
Atomization free energy at 298.15 K (kcal/mol): -2117.41616888