Molecule SMILES: c1cnc2c(n1)con2
Rotational constants A, B, C (GHz): 4.04764, 1.77744, 1.23508
Dipole moment mu (Debye): 3.0585
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.1009
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 891.6207
Zero-point vibrational energy (Hartree): 0.081274
Internal energy at 0 K (Hartree): -431.673737
Internal energy at 298.15 K (Hartree): -431.668191
Enthalpy at 298.15 K (Hartree): -431.667246
Free energy at 298.15 K (Hartree): -431.703658
Heat capacity at 298.15 K (cal/mol K): 21.927
Atomization energy at 0 K (kcal/mol): -1332.1363460641
Atomization energy at 298.15 K (kcal/mol): -1339.321951623
Atomization enthalpy at 298.15 K (kcal/mol): -1345.839260097
Atomization free energy at 298.15 K (kcal/mol): -1247.5311901211