Molecule SMILES: CCCC(CO)CCO
Rotational constants A, B, C (GHz): 1.60583, 0.85511, 0.59096
Dipole moment mu (Debye): 1.3789
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1954.6492
Zero-point vibrational energy (Hartree): 0.226443
Internal energy at 0 K (Hartree): -426.621519
Internal energy at 298.15 K (Hartree): -426.609432
Enthalpy at 298.15 K (Hartree): -426.608488
Free energy at 298.15 K (Hartree): -426.660208
Heat capacity at 298.15 K (cal/mol K): 42.208
Atomization energy at 0 K (kcal/mol): -2234.301642801
Atomization energy at 298.15 K (kcal/mol): -2248.9351526811
Atomization enthalpy at 298.15 K (kcal/mol): -2263.1620367291
Atomization free energy at 298.15 K (kcal/mol): -2068.9555313371