Molecule SMILES: CCNc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.0982, 1.05076, 0.80363
Dipole moment mu (Debye): 2.67
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1434.0919
Zero-point vibrational energy (Hartree): 0.161489
Internal energy at 0 K (Hartree): -415.39508
Internal energy at 298.15 K (Hartree): -415.385664
Enthalpy at 298.15 K (Hartree): -415.384719
Free energy at 298.15 K (Hartree): -415.429902
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1771.486772414
Atomization energy at 298.15 K (kcal/mol): -1782.4637873511
Atomization enthalpy at 298.15 K (kcal/mol): -1793.13206786
Atomization free energy at 298.15 K (kcal/mol): -1643.1065886311