Molecule SMILES: C#CC#CC1NC1C#N
Rotational constants A, B, C (GHz): 3.14147, 0.86891, 0.71054
Dipole moment mu (Debye): 4.5259
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1494.4356
Zero-point vibrational energy (Hartree): 0.087996
Internal energy at 0 K (Hartree): -378.391182
Internal energy at 298.15 K (Hartree): -378.382694
Enthalpy at 298.15 K (Hartree): -378.38175
Free energy at 298.15 K (Hartree): -378.425116
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1440.110564676
Atomization energy at 298.15 K (kcal/mol): -1446.3398465191
Atomization enthalpy at 298.15 K (kcal/mol): -1453.450778507
Atomization free energy at 298.15 K (kcal/mol): -1351.9022520551