Molecule SMILES: Cc1cn2c([nH]1)nnn2
Rotational constants A, B, C (GHz): 5.52843, 1.31374, 1.06858
Dipole moment mu (Debye): 7.6512
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1054.1725
Zero-point vibrational energy (Hartree): 0.103305
Internal energy at 0 K (Hartree): -429.042577
Internal energy at 298.15 K (Hartree): -429.035579
Enthalpy at 298.15 K (Hartree): -429.034635
Free energy at 298.15 K (Hartree): -429.073931
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1402.369035871
Atomization energy at 298.15 K (kcal/mol): -1410.419976341
Atomization enthalpy at 298.15 K (kcal/mol): -1418.123904334
Atomization free energy at 298.15 K (kcal/mol): -1304.931948387