Molecule SMILES: CNc1c2n(cn1)CC2
Rotational constants A, B, C (GHz): 3.98866, 1.21548, 0.95185
Dipole moment mu (Debye): 3.3276
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1237.5012
Zero-point vibrational energy (Hartree): 0.150178
Internal energy at 0 K (Hartree): -398.120657
Internal energy at 298.15 K (Hartree): -398.112399
Enthalpy at 298.15 K (Hartree): -398.111455
Free energy at 298.15 K (Hartree): -398.154148
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1748.230661365
Atomization energy at 298.15 K (kcal/mol): -1759.046406489
Atomization enthalpy at 298.15 K (kcal/mol): -1769.122318502
Atomization free energy at 298.15 K (kcal/mol): -1626.0088509081