Molecule SMILES: NC1(C#N)C2C3C1CN23
Rotational constants A, B, C (GHz): 2.90021, 1.7357, 1.36966
Dipole moment mu (Debye): 4.7887
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 943.3957
Zero-point vibrational energy (Hartree): 0.125743
Internal energy at 0 K (Hartree): -396.856583
Internal energy at 298.15 K (Hartree): -396.849269
Enthalpy at 298.15 K (Hartree): -396.848325
Free energy at 298.15 K (Hartree): -396.888045
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1582.864469613
Atomization energy at 298.15 K (kcal/mol): -1592.495477745
Atomization enthalpy at 298.15 K (kcal/mol): -1601.385397748
Atomization free energy at 298.15 K (kcal/mol): -1472.740405167