Molecule SMILES: CCCC1OC1CC#C
Rotational constants A, B, C (GHz): 4.4916, 0.63516, 0.60606
Dipole moment mu (Debye): 1.9893
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1910.7941
Zero-point vibrational energy (Hartree): 0.179544
Internal energy at 0 K (Hartree): -387.042462
Internal energy at 298.15 K (Hartree): -387.032044
Enthalpy at 298.15 K (Hartree): -387.031099
Free energy at 298.15 K (Hartree): -387.079082
Heat capacity at 298.15 K (cal/mol K): 37.29
Atomization energy at 0 K (kcal/mol): -2008.2992563791
Atomization energy at 298.15 K (kcal/mol): -2020.426495313
Atomization enthalpy at 298.15 K (kcal/mol): -2032.280767832
Atomization free energy at 298.15 K (kcal/mol): -1868.6527760101