Molecule SMILES: CCNc1ncnnn1
Rotational constants A, B, C (GHz): 4.24965, 1.08542, 0.93086
Dipole moment mu (Debye): 4.662
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1250.5762
Zero-point vibrational energy (Hartree): 0.125553
Internal energy at 0 K (Hartree): -430.240861
Internal energy at 298.15 K (Hartree): -430.232671
Enthalpy at 298.15 K (Hartree): -430.231727
Free energy at 298.15 K (Hartree): -430.27467
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1526.451410513
Atomization energy at 298.15 K (kcal/mol): -1535.531465743
Atomization enthalpy at 298.15 K (kcal/mol): -1544.421385746
Atomization free energy at 298.15 K (kcal/mol): -1417.183895852