Molecule SMILES: CC(C)C(C)CCO
Rotational constants A, B, C (GHz): 3.41139, 0.99825, 0.81405
Dipole moment mu (Debye): 1.3
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1475.5167
Zero-point vibrational energy (Hartree): 0.221216
Internal energy at 0 K (Hartree): -351.410348
Internal energy at 298.15 K (Hartree): -351.399454
Enthalpy at 298.15 K (Hartree): -351.39851
Free energy at 298.15 K (Hartree): -351.446746
Heat capacity at 298.15 K (cal/mol K): 39.116
Atomization energy at 0 K (kcal/mol): -2142.3138434731
Atomization energy at 298.15 K (kcal/mol): -2156.8074188461
Atomization enthalpy at 298.15 K (kcal/mol): -2170.441934398
Atomization free energy at 298.15 K (kcal/mol): -1984.9132509671