Molecule SMILES: CCNc1[nH]nc(n1)C
Rotational constants A, B, C (GHz): 6.21924, 0.79136, 0.7142
Dipole moment mu (Debye): 3.8753
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1616.7947
Zero-point vibrational energy (Hartree): 0.160446
Internal energy at 0 K (Hartree): -415.427447
Internal energy at 298.15 K (Hartree): -415.417958
Enthalpy at 298.15 K (Hartree): -415.417014
Free energy at 298.15 K (Hartree): -415.462305
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1791.797356217
Atomization energy at 298.15 K (kcal/mol): -1802.728562997
Atomization enthalpy at 298.15 K (kcal/mol): -1813.397471015
Atomization free energy at 298.15 K (kcal/mol): -1663.439762758