Molecule SMILES: NC1CNC1C#N
Rotational constants A, B, C (GHz): 4.49388, 2.30738, 1.73147
Dipole moment mu (Debye): 3.8063
Isotropic polarizability alpha (Bohr^3): 57.92
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 718.483
Zero-point vibrational energy (Hartree): 0.115451
Internal energy at 0 K (Hartree): -320.735225
Internal energy at 298.15 K (Hartree): -320.728399
Enthalpy at 298.15 K (Hartree): -320.727454
Free energy at 298.15 K (Hartree): -320.766088
Heat capacity at 298.15 K (cal/mol K): 24.7
Atomization energy at 0 K (kcal/mol): -1314.407334287
Atomization energy at 298.15 K (kcal/mol): -1322.566206305
Atomization enthalpy at 298.15 K (kcal/mol): -1330.270761807
Atomization free energy at 298.15 K (kcal/mol): -1222.16162876