Molecule SMILES: CCCCC(CC)CO
Rotational constants A, B, C (GHz): 2.91221, 0.61656, 0.53857
Dipole moment mu (Debye): 1.4945
Isotropic polarizability alpha (Bohr^3): 93.72
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 2185.9654
Zero-point vibrational energy (Hartree): 0.249951
Internal energy at 0 K (Hartree): -390.70048
Internal energy at 298.15 K (Hartree): -390.688234
Enthalpy at 298.15 K (Hartree): -390.68729
Free energy at 298.15 K (Hartree): -390.739266
Heat capacity at 298.15 K (cal/mol K): 43.409
Atomization energy at 0 K (kcal/mol): -2420.1836137991
Atomization energy at 298.15 K (kcal/mol): -2436.4950827451
Atomization enthalpy at 298.15 K (kcal/mol): -2451.907958803
Atomization free energy at 298.15 K (kcal/mol): -2241.7834326081