Molecule SMILES: CCC#CCC(O)C#N
Rotational constants A, B, C (GHz): 5.80934, 0.54722, 0.51527
Dipole moment mu (Debye): 3.7953
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 2103.9168
Zero-point vibrational energy (Hartree): 0.145079
Internal energy at 0 K (Hartree): -401.93376
Internal energy at 298.15 K (Hartree): -401.92309
Enthalpy at 298.15 K (Hartree): -401.922145
Free energy at 298.15 K (Hartree): -401.973192
Heat capacity at 298.15 K (cal/mol K): 36.193
Atomization energy at 0 K (kcal/mol): -1791.8262216311
Atomization energy at 298.15 K (kcal/mol): -1801.1290425561
Atomization enthalpy at 298.15 K (kcal/mol): -1811.20432706
Atomization free energy at 298.15 K (kcal/mol): -1673.6926323091