Molecule SMILES: c1cnc-2nc[nH]cc12
Rotational constants A, B, C (GHz): 3.99913, 1.73005, 1.20762
Dipole moment mu (Debye): 6.7813
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 938.1531
Zero-point vibrational energy (Hartree): 0.106312
Internal energy at 0 K (Hartree): -395.792691
Internal energy at 298.15 K (Hartree): -395.786802
Enthalpy at 298.15 K (Hartree): -395.785858
Free energy at 298.15 K (Hartree): -395.822775
Heat capacity at 298.15 K (cal/mol K): 24.042
Atomization energy at 0 K (kcal/mol): -1543.114284499
Atomization energy at 298.15 K (kcal/mol): -1551.862387468
Atomization enthalpy at 298.15 K (kcal/mol): -1559.566315461
Atomization free energy at 298.15 K (kcal/mol): -1445.496474423