Molecule SMILES: CCC(C)C1(C)CO1
Rotational constants A, B, C (GHz): 3.16513, 1.4071, 1.18186
Dipole moment mu (Debye): 1.6621
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1145.8854
Zero-point vibrational energy (Hartree): 0.198195
Internal energy at 0 K (Hartree): -350.196553
Internal energy at 298.15 K (Hartree): -350.186885
Enthalpy at 298.15 K (Hartree): -350.185941
Free energy at 298.15 K (Hartree): -350.230913
Heat capacity at 298.15 K (cal/mol K): 35.817
Atomization energy at 0 K (kcal/mol): -2008.498176732
Atomization energy at 298.15 K (kcal/mol): -2021.9839726511
Atomization enthalpy at 298.15 K (kcal/mol): -2034.432496193
Atomization free energy at 298.15 K (kcal/mol): -1863.189682656