Molecule SMILES: CN=c1ccncn1C
Rotational constants A, B, C (GHz): 2.65451, 1.57462, 1.00065
Dipole moment mu (Debye): 0.8515
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1172.6697
Zero-point vibrational energy (Hartree): 0.14954
Internal energy at 0 K (Hartree): -398.168583
Internal energy at 298.15 K (Hartree): -398.16012
Enthalpy at 298.15 K (Hartree): -398.159176
Free energy at 298.15 K (Hartree): -398.201665
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1778.304657699
Atomization energy at 298.15 K (kcal/mol): -1788.991763478
Atomization enthalpy at 298.15 K (kcal/mol): -1799.067675491
Atomization free energy at 298.15 K (kcal/mol): -1655.826196061