Molecule SMILES: CCCC(CC)C(C)O
Rotational constants A, B, C (GHz): 1.91409, 0.96626, 0.7669
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 92.6
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1706.4507
Zero-point vibrational energy (Hartree): 0.249664
Internal energy at 0 K (Hartree): -390.703531
Internal energy at 298.15 K (Hartree): -390.691399
Enthalpy at 298.15 K (Hartree): -390.690455
Free energy at 298.15 K (Hartree): -390.741551
Heat capacity at 298.15 K (cal/mol K): 44.053
Atomization energy at 0 K (kcal/mol): -2422.0981437581
Atomization energy at 298.15 K (kcal/mol): -2438.4811487301
Atomization enthalpy at 298.15 K (kcal/mol): -2453.894024788
Atomization free energy at 298.15 K (kcal/mol): -2243.2172906731