Molecule SMILES: CC12NC1(C#N)C1NC21
Rotational constants A, B, C (GHz): 2.46118, 1.66466, 1.33631
Dipole moment mu (Debye): 6.0339
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1000.1379
Zero-point vibrational energy (Hartree): 0.12501
Internal energy at 0 K (Hartree): -396.866315
Internal energy at 298.15 K (Hartree): -396.858573
Enthalpy at 298.15 K (Hartree): -396.857629
Free energy at 298.15 K (Hartree): -396.89845
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1588.971387201
Atomization energy at 298.15 K (kcal/mol): -1598.333821481
Atomization enthalpy at 298.15 K (kcal/mol): -1607.223741484
Atomization free energy at 298.15 K (kcal/mol): -1479.2696363121