Molecule SMILES: NC(CCCC#N)C#N
Rotational constants A, B, C (GHz): 5.08881, 0.56931, 0.52649
Dipole moment mu (Debye): 0.9646
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1961.1809
Zero-point vibrational energy (Hartree): 0.147419
Internal energy at 0 K (Hartree): -398.152062
Internal energy at 298.15 K (Hartree): -398.142001
Enthalpy at 298.15 K (Hartree): -398.141057
Free energy at 298.15 K (Hartree): -398.18821
Heat capacity at 298.15 K (cal/mol K): 34.912
Atomization energy at 0 K (kcal/mol): -1767.93758151
Atomization energy at 298.15 K (kcal/mol): -1777.621927907
Atomization enthalpy at 298.15 K (kcal/mol): -1787.69783992
Atomization free energy at 298.15 K (kcal/mol): -1647.3830624661