Molecule SMILES: NC12CC1(C#N)C1NC21
Rotational constants A, B, C (GHz): 2.45941, 1.66008, 1.35158
Dipole moment mu (Debye): 4.682
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 990.9389
Zero-point vibrational energy (Hartree): 0.125875
Internal energy at 0 K (Hartree): -396.875857
Internal energy at 298.15 K (Hartree): -396.868178
Enthalpy at 298.15 K (Hartree): -396.867233
Free energy at 298.15 K (Hartree): -396.907845
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1594.959078079
Atomization energy at 298.15 K (kcal/mol): -1604.361045426
Atomization enthalpy at 298.15 K (kcal/mol): -1613.25033792
Atomization free energy at 298.15 K (kcal/mol): -1485.165083367