Molecule SMILES: COCC(C)C#CCO
Rotational constants A, B, C (GHz): 3.56844, 0.55971, 0.51988
Dipole moment mu (Debye): 1.5321
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 2169.4398
Zero-point vibrational energy (Hartree): 0.179015
Internal energy at 0 K (Hartree): -424.179264
Internal energy at 298.15 K (Hartree): -424.167682
Enthalpy at 298.15 K (Hartree): -424.166738
Free energy at 298.15 K (Hartree): -424.218436
Heat capacity at 298.15 K (cal/mol K): 39.033
Atomization energy at 0 K (kcal/mol): -1957.4678898341
Atomization energy at 298.15 K (kcal/mol): -1968.8640807831
Atomization enthalpy at 298.15 K (kcal/mol): -1980.718980811
Atomization free energy at 298.15 K (kcal/mol): -1819.1667887611