Molecule SMILES: NC1(C#N)C2C3NC3C12
Rotational constants A, B, C (GHz): 4.07501, 1.30253, 1.14942
Dipole moment mu (Debye): 5.9218
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1050.1899
Zero-point vibrational energy (Hartree): 0.125245
Internal energy at 0 K (Hartree): -396.833248
Internal energy at 298.15 K (Hartree): -396.82575
Enthalpy at 298.15 K (Hartree): -396.824805
Free energy at 298.15 K (Hartree): -396.864845
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1568.221547098
Atomization energy at 298.15 K (kcal/mol): -1577.7370935741
Atomization enthalpy at 298.15 K (kcal/mol): -1586.626386068
Atomization free energy at 298.15 K (kcal/mol): -1458.182196367