Molecule SMILES: NC1(C#N)C2C3NC1C23
Rotational constants A, B, C (GHz): 3.33936, 1.56593, 1.34631
Dipole moment mu (Debye): 4.4193
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 955.7507
Zero-point vibrational energy (Hartree): 0.126314
Internal energy at 0 K (Hartree): -396.85837
Internal energy at 298.15 K (Hartree): -396.851162
Enthalpy at 298.15 K (Hartree): -396.850218
Free energy at 298.15 K (Hartree): -396.889705
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1583.985828196
Atomization energy at 298.15 K (kcal/mol): -1593.683352282
Atomization enthalpy at 298.15 K (kcal/mol): -1602.573272285
Atomization free energy at 298.15 K (kcal/mol): -1473.782070107