Molecule SMILES: CNc1cnn(n1)C
Rotational constants A, B, C (GHz): 6.65466, 1.30203, 1.11161
Dipole moment mu (Debye): 1.2335
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1066.9302
Zero-point vibrational energy (Hartree): 0.132161
Internal energy at 0 K (Hartree): -376.102542
Internal energy at 298.15 K (Hartree): -376.094421
Enthalpy at 298.15 K (Hartree): -376.093476
Free energy at 298.15 K (Hartree): -376.135822
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1492.107215434
Atomization energy at 298.15 K (kcal/mol): -1501.230568785
Atomization enthalpy at 298.15 K (kcal/mol): -1510.120488788
Atomization free energy at 298.15 K (kcal/mol): -1385.25749295