Molecule SMILES: c1cn2cc(nc2[nH]1)N
Rotational constants A, B, C (GHz): 5.32638, 1.32305, 1.0612
Dipole moment mu (Debye): 2.6276
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1062.7491
Zero-point vibrational energy (Hartree): 0.116273
Internal energy at 0 K (Hartree): -413.032649
Internal energy at 298.15 K (Hartree): -413.025407
Enthalpy at 298.15 K (Hartree): -413.024463
Free energy at 298.15 K (Hartree): -413.063841
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1544.743297863
Atomization energy at 298.15 K (kcal/mol): -1553.53030639
Atomization enthalpy at 298.15 K (kcal/mol): -1561.827230388
Atomization free energy at 298.15 K (kcal/mol): -1440.827179954