Molecule SMILES: CCC1COC(C1)OC
Rotational constants A, B, C (GHz): 3.76937, 0.85972, 0.82349
Dipole moment mu (Debye): 0.7909
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1551.0693
Zero-point vibrational energy (Hartree): 0.205556
Internal energy at 0 K (Hartree): -425.439241
Internal energy at 298.15 K (Hartree): -425.429243
Enthalpy at 298.15 K (Hartree): -425.428299
Free energy at 298.15 K (Hartree): -425.474722
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -2120.2631772131
Atomization energy at 298.15 K (kcal/mol): -2134.430447906
Atomization enthalpy at 298.15 K (kcal/mol): -2147.471339944
Atomization free energy at 298.15 K (kcal/mol): -1966.274978649