Molecule SMILES: CCCC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.33737, 1.01631, 0.78034
Dipole moment mu (Debye): 1.6448
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1538.5744
Zero-point vibrational energy (Hartree): 0.179871
Internal energy at 0 K (Hartree): -387.036095
Internal energy at 298.15 K (Hartree): -387.025805
Enthalpy at 298.15 K (Hartree): -387.024861
Free energy at 298.15 K (Hartree): -387.072179
Heat capacity at 298.15 K (cal/mol K): 37.095
Atomization energy at 0 K (kcal/mol): -2004.3039065761
Atomization energy at 298.15 K (kcal/mol): -2016.5114666621
Atomization enthalpy at 298.15 K (kcal/mol): -2028.36636669
Atomization free energy at 298.15 K (kcal/mol): -1864.3210813831