Molecule SMILES: C#CCCC1CN=CO1
Rotational constants A, B, C (GHz): 5.20367, 0.7475, 0.70703
Dipole moment mu (Debye): 1.2924
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1577.6479
Zero-point vibrational energy (Hartree): 0.147469
Internal energy at 0 K (Hartree): -401.932402
Internal energy at 298.15 K (Hartree): -401.923567
Enthalpy at 298.15 K (Hartree): -401.922623
Free energy at 298.15 K (Hartree): -401.967144
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1790.9740644091
Atomization energy at 298.15 K (kcal/mol): -1801.4283643491
Atomization enthalpy at 298.15 K (kcal/mol): -1811.504276362
Atomization free energy at 298.15 K (kcal/mol): -1669.8974578771