Molecule SMILES: CC12NC3(C#N)C1NC23
Rotational constants A, B, C (GHz): 3.85741, 1.34834, 1.13812
Dipole moment mu (Debye): 3.5575
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1062.6736
Zero-point vibrational energy (Hartree): 0.124873
Internal energy at 0 K (Hartree): -396.8307
Internal energy at 298.15 K (Hartree): -396.823135
Enthalpy at 298.15 K (Hartree): -396.822191
Free energy at 298.15 K (Hartree): -396.862594
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1566.622654166
Atomization energy at 298.15 K (kcal/mol): -1576.096157539
Atomization enthalpy at 298.15 K (kcal/mol): -1584.986077542
Atomization free energy at 298.15 K (kcal/mol): -1456.769673608