Molecule SMILES: OCCCCC(O)C#C
Rotational constants A, B, C (GHz): 5.01353, 0.50565, 0.47339
Dipole moment mu (Debye): 0.3621
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 2254.4281
Zero-point vibrational energy (Hartree): 0.179144
Internal energy at 0 K (Hartree): -424.182856
Internal energy at 298.15 K (Hartree): -424.17163
Enthalpy at 298.15 K (Hartree): -424.170686
Free energy at 298.15 K (Hartree): -424.220211
Heat capacity at 298.15 K (cal/mol K): 39.528
Atomization energy at 0 K (kcal/mol): -1959.7219021621
Atomization energy at 298.15 K (kcal/mol): -1971.3414863151
Atomization enthalpy at 298.15 K (kcal/mol): -1983.196386343
Atomization free energy at 298.15 K (kcal/mol): -1820.280617236