Molecule SMILES: c1cnc([nH]1)CCC#N
Rotational constants A, B, C (GHz): 7.02937, 0.7437, 0.67836
Dipole moment mu (Debye): 5.3317
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1551.8743
Zero-point vibrational energy (Hartree): 0.12642
Internal energy at 0 K (Hartree): -396.990037
Internal energy at 298.15 K (Hartree): -396.981754
Enthalpy at 298.15 K (Hartree): -396.98081
Free energy at 298.15 K (Hartree): -397.025308
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1666.608055699
Atomization energy at 298.15 K (kcal/mol): -1675.6310076101
Atomization enthalpy at 298.15 K (kcal/mol): -1684.520927613
Atomization free energy at 298.15 K (kcal/mol): -1558.874173034