Molecule SMILES: COCCCC(C)CO
Rotational constants A, B, C (GHz): 5.54499, 0.46768, 0.44684
Dipole moment mu (Debye): 2.283
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 2489.4941
Zero-point vibrational energy (Hartree): 0.226012
Internal energy at 0 K (Hartree): -426.616623
Internal energy at 298.15 K (Hartree): -426.604584
Enthalpy at 298.15 K (Hartree): -426.60364
Free energy at 298.15 K (Hartree): -426.655193
Heat capacity at 298.15 K (cal/mol K): 41.651
Atomization energy at 0 K (kcal/mol): -2231.2293587371
Atomization energy at 298.15 K (kcal/mol): -2245.892989049
Atomization enthalpy at 298.15 K (kcal/mol): -2260.119873097
Atomization free energy at 298.15 K (kcal/mol): -2065.808573702