Molecule SMILES: CNC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.34844, 1.73831, 1.18287
Dipole moment mu (Debye): 3.1463
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1070.165
Zero-point vibrational energy (Hartree): 0.148808
Internal energy at 0 K (Hartree): -398.054123
Internal energy at 298.15 K (Hartree): -398.04583
Enthalpy at 298.15 K (Hartree): -398.044885
Free energy at 298.15 K (Hartree): -398.087049
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1706.479977559
Atomization energy at 298.15 K (kcal/mol): -1717.2737598681
Atomization enthalpy at 298.15 K (kcal/mol): -1727.349044372
Atomization free energy at 298.15 K (kcal/mol): -1583.903624517