Molecule SMILES: CCC(C#C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.67746, 1.45444, 1.28019
Dipole moment mu (Debye): 3.8511
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1158.1813
Zero-point vibrational energy (Hartree): 0.120188
Internal energy at 0 K (Hartree): -363.54547
Internal energy at 298.15 K (Hartree): -363.535464
Enthalpy at 298.15 K (Hartree): -363.53452
Free energy at 298.15 K (Hartree): -363.580074
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -1685.1892246981
Atomization energy at 298.15 K (kcal/mol): -1693.1322336201
Atomization enthalpy at 298.15 K (kcal/mol): -1702.022153623
Atomization free energy at 298.15 K (kcal/mol): -1577.6530073681