Molecule SMILES: Cc1cnc2n1nc[nH]2
Rotational constants A, B, C (GHz): 3.31663, 1.79472, 1.17303
Dipole moment mu (Debye): 2.696
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 986.1949
Zero-point vibrational energy (Hartree): 0.116104
Internal energy at 0 K (Hartree): -413.022611
Internal energy at 298.15 K (Hartree): -413.015536
Enthalpy at 298.15 K (Hartree): -413.014592
Free energy at 298.15 K (Hartree): -413.054042
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1538.444362521
Atomization energy at 298.15 K (kcal/mol): -1547.336165051
Atomization enthalpy at 298.15 K (kcal/mol): -1555.633089049
Atomization free energy at 298.15 K (kcal/mol): -1434.678219263