Molecule SMILES: NC1CCC2NC12C#N
Rotational constants A, B, C (GHz): 2.45681, 1.57428, 1.16306
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1087.607
Zero-point vibrational energy (Hartree): 0.150732
Internal energy at 0 K (Hartree): -398.129267
Internal energy at 298.15 K (Hartree): -398.121225
Enthalpy at 298.15 K (Hartree): -398.120281
Free energy at 298.15 K (Hartree): -398.161708
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1753.633513855
Atomization energy at 298.15 K (kcal/mol): -1764.584800923
Atomization enthalpy at 298.15 K (kcal/mol): -1774.660712936
Atomization free energy at 298.15 K (kcal/mol): -1630.752818948