Molecule SMILES: NC12C3NC1CC23C#N
Rotational constants A, B, C (GHz): 2.80567, 1.54542, 1.29996
Dipole moment mu (Debye): 3.0782
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1001.1525
Zero-point vibrational energy (Hartree): 0.12602
Internal energy at 0 K (Hartree): -396.87083
Internal energy at 298.15 K (Hartree): -396.863045
Enthalpy at 298.15 K (Hartree): -396.862101
Free energy at 298.15 K (Hartree): -396.903289
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1591.804590336
Atomization energy at 298.15 K (kcal/mol): -1601.140041729
Atomization enthalpy at 298.15 K (kcal/mol): -1610.029961732
Atomization free energy at 298.15 K (kcal/mol): -1482.306152363