Molecule SMILES: CCCC(C)(O)CCO
Rotational constants A, B, C (GHz): 3.3514, 0.68298, 0.64976
Dipole moment mu (Debye): 0.2437
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1877.7624
Zero-point vibrational energy (Hartree): 0.225625
Internal energy at 0 K (Hartree): -426.631071
Internal energy at 298.15 K (Hartree): -426.619136
Enthalpy at 298.15 K (Hartree): -426.618192
Free energy at 298.15 K (Hartree): -426.668479
Heat capacity at 298.15 K (cal/mol K): 43.24
Atomization energy at 0 K (kcal/mol): -2240.2956087691
Atomization energy at 298.15 K (kcal/mol): -2255.0245000171
Atomization enthalpy at 298.15 K (kcal/mol): -2269.2513840651
Atomization free energy at 298.15 K (kcal/mol): -2074.145658276