Molecule SMILES: CCC(CC)CCO
Rotational constants A, B, C (GHz): 2.15308, 1.15398, 0.81374
Dipole moment mu (Debye): 1.3365
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1496.4433
Zero-point vibrational energy (Hartree): 0.221579
Internal energy at 0 K (Hartree): -351.410757
Internal energy at 298.15 K (Hartree): -351.399876
Enthalpy at 298.15 K (Hartree): -351.398931
Free energy at 298.15 K (Hartree): -351.447203
Heat capacity at 298.15 K (cal/mol K): 38.566
Atomization energy at 0 K (kcal/mol): -2142.570494654
Atomization energy at 298.15 K (kcal/mol): -2157.0722276441
Atomization enthalpy at 298.15 K (kcal/mol): -2170.706115687
Atomization free energy at 298.15 K (kcal/mol): -1985.2000225801