Molecule SMILES: CCNc1c[nH]nc1
Rotational constants A, B, C (GHz): 7.19843, 1.07857, 0.95216
Dipole moment mu (Debye): 2.5905
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1207.9672
Zero-point vibrational energy (Hartree): 0.144371
Internal energy at 0 K (Hartree): -360.053049
Internal energy at 298.15 K (Hartree): -360.045132
Enthalpy at 298.15 K (Hartree): -360.044188
Free energy at 298.15 K (Hartree): -360.085859
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1609.654083841
Atomization energy at 298.15 K (kcal/mol): -1619.7946292811
Atomization enthalpy at 298.15 K (kcal/mol): -1629.278172798
Atomization free energy at 298.15 K (kcal/mol): -1496.1320581601