Molecule SMILES: CCCC1(O)CC1C#C
Rotational constants A, B, C (GHz): 2.24598, 1.03765, 0.80689
Dipole moment mu (Debye): 1.839
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1506.531
Zero-point vibrational energy (Hartree): 0.179241
Internal energy at 0 K (Hartree): -387.049006
Internal energy at 298.15 K (Hartree): -387.03858
Enthalpy at 298.15 K (Hartree): -387.037635
Free energy at 298.15 K (Hartree): -387.084493
Heat capacity at 298.15 K (cal/mol K): 38.79
Atomization energy at 0 K (kcal/mol): -2012.4056752751
Atomization energy at 298.15 K (kcal/mol): -2024.5278941371
Atomization enthalpy at 298.15 K (kcal/mol): -2036.382166656
Atomization free energy at 298.15 K (kcal/mol): -1872.0482272091