Molecule SMILES: COCCC(C)CCO
Rotational constants A, B, C (GHz): 4.67411, 0.49578, 0.46436
Dipole moment mu (Debye): 2.3309
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 2400.0584
Zero-point vibrational energy (Hartree): 0.226125
Internal energy at 0 K (Hartree): -426.613899
Internal energy at 298.15 K (Hartree): -426.60183
Enthalpy at 298.15 K (Hartree): -426.600886
Free energy at 298.15 K (Hartree): -426.652678
Heat capacity at 298.15 K (cal/mol K): 41.623
Atomization energy at 0 K (kcal/mol): -2229.5200242211
Atomization energy at 298.15 K (kcal/mol): -2244.164829263
Atomization enthalpy at 298.15 K (kcal/mol): -2258.391713311
Atomization free energy at 298.15 K (kcal/mol): -2064.230388567