Molecule SMILES: C#CCNC(C#C)C#C
Rotational constants A, B, C (GHz): 2.89634, 1.05481, 0.81709
Dipole moment mu (Debye): 0.4807
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1364.558
Zero-point vibrational energy (Hartree): 0.119897
Internal energy at 0 K (Hartree): -363.477011
Internal energy at 298.15 K (Hartree): -363.466925
Enthalpy at 298.15 K (Hartree): -363.465981
Free energy at 298.15 K (Hartree): -363.51312
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1642.230586067
Atomization energy at 298.15 K (kcal/mol): -1650.1233942691
Atomization enthalpy at 298.15 K (kcal/mol): -1659.013314272
Atomization free energy at 298.15 K (kcal/mol): -1535.638769782