Molecule SMILES: CCNc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 6.34268, 0.79833, 0.71784
Dipole moment mu (Debye): 2.6186
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1572.8827
Zero-point vibrational energy (Hartree): 0.149746
Internal energy at 0 K (Hartree): -431.478751
Internal energy at 298.15 K (Hartree): -431.469494
Enthalpy at 298.15 K (Hartree): -431.46855
Free energy at 298.15 K (Hartree): -431.513049
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1675.386906609
Atomization energy at 298.15 K (kcal/mol): -1685.574515224
Atomization enthalpy at 298.15 K (kcal/mol): -1695.650427237
Atomization free energy at 298.15 K (kcal/mol): -1553.055282077