Molecule SMILES: CNc1cn2c(n1)CC2
Rotational constants A, B, C (GHz): 5.51148, 1.04902, 0.90228
Dipole moment mu (Debye): 2.2411
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1298.5081
Zero-point vibrational energy (Hartree): 0.149883
Internal energy at 0 K (Hartree): -398.125545
Internal energy at 298.15 K (Hartree): -398.117344
Enthalpy at 298.15 K (Hartree): -398.1164
Free energy at 298.15 K (Hartree): -398.158527
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1751.297925357
Atomization energy at 298.15 K (kcal/mol): -1762.149438494
Atomization enthalpy at 298.15 K (kcal/mol): -1772.225350507
Atomization free energy at 298.15 K (kcal/mol): -1628.756712819