Molecule SMILES: C#CCCNC(=N)C#N
Rotational constants A, B, C (GHz): 6.26, 0.64638, 0.61732
Dipole moment mu (Debye): 2.4138
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1721.6829
Zero-point vibrational energy (Hartree): 0.123011
Internal energy at 0 K (Hartree): -396.908701
Internal energy at 298.15 K (Hartree): -396.898884
Enthalpy at 298.15 K (Hartree): -396.897939
Free energy at 298.15 K (Hartree): -396.944411
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1615.568983675
Atomization energy at 298.15 K (kcal/mol): -1623.62933678
Atomization enthalpy at 298.15 K (kcal/mol): -1632.518629274
Atomization free energy at 298.15 K (kcal/mol): -1508.110577461