Molecule SMILES: CCCCC1(C)CO1
Rotational constants A, B, C (GHz): 4.54523, 0.88473, 0.83846
Dipole moment mu (Debye): 1.7269
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3459
Electronic spatial extent r2 (Bohr^2): 1485.9921
Zero-point vibrational energy (Hartree): 0.198303
Internal energy at 0 K (Hartree): -350.200035
Internal energy at 298.15 K (Hartree): -350.190266
Enthalpy at 298.15 K (Hartree): -350.189322
Free energy at 298.15 K (Hartree): -350.235102
Heat capacity at 298.15 K (cal/mol K): 35.268
Atomization energy at 0 K (kcal/mol): -2010.6831630701
Atomization energy at 298.15 K (kcal/mol): -2024.1055805801
Atomization enthalpy at 298.15 K (kcal/mol): -2036.554104122
Atomization free energy at 298.15 K (kcal/mol): -1865.818317857