Molecule SMILES: Cc1cnccn1
Rotational constants A, B, C (GHz): 5.89436, 2.6957, 1.87112
Dipole moment mu (Debye): 0.5825
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 657.0932
Zero-point vibrational energy (Hartree): 0.103975
Internal energy at 0 K (Hartree): -303.553222
Internal energy at 298.15 K (Hartree): -303.547289
Enthalpy at 298.15 K (Hartree): -303.546344
Free energy at 298.15 K (Hartree): -303.583364
Heat capacity at 298.15 K (cal/mol K): 21.298
Atomization energy at 0 K (kcal/mol): -1349.145605018
Atomization energy at 298.15 K (kcal/mol): -1356.976917338
Atomization enthalpy at 298.15 K (kcal/mol): -1364.088476835
Atomization free energy at 298.15 K (kcal/mol): -1263.441053307