Molecule SMILES: NC(CCCC#C)C#N
Rotational constants A, B, C (GHz): 5.21044, 0.56764, 0.52865
Dipole moment mu (Debye): 2.2395
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1999.81
Zero-point vibrational energy (Hartree): 0.157795
Internal energy at 0 K (Hartree): -382.048037
Internal energy at 298.15 K (Hartree): -382.037592
Enthalpy at 298.15 K (Hartree): -382.036648
Free energy at 298.15 K (Hartree): -382.084478
Heat capacity at 298.15 K (cal/mol K): 36.922
Atomization energy at 0 K (kcal/mol): -1851.2651291291
Atomization energy at 298.15 K (kcal/mol): -1861.5976923231
Atomization enthalpy at 298.15 K (kcal/mol): -1872.266600341
Atomization free energy at 298.15 K (kcal/mol): -1724.517096255