Molecule SMILES: CCC(OC)C1CC1
Rotational constants A, B, C (GHz): 2.55197, 1.55319, 1.05076
Dipole moment mu (Debye): 1.0743
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1203.4709
Zero-point vibrational energy (Hartree): 0.198803
Internal energy at 0 K (Hartree): -350.187383
Internal energy at 298.15 K (Hartree): -350.177751
Enthalpy at 298.15 K (Hartree): -350.176807
Free energy at 298.15 K (Hartree): -350.221785
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -2002.743919202
Atomization energy at 298.15 K (kcal/mol): -2016.252305445
Atomization enthalpy at 298.15 K (kcal/mol): -2028.700828987
Atomization free energy at 298.15 K (kcal/mol): -1857.461780504