Molecule SMILES: CCNc1c(nn[nH]1)C
Rotational constants A, B, C (GHz): 2.73987, 1.19375, 0.94593
Dipole moment mu (Debye): 5.6628
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1303.6176
Zero-point vibrational energy (Hartree): 0.159798
Internal energy at 0 K (Hartree): -415.389429
Internal energy at 298.15 K (Hartree): -415.379928
Enthalpy at 298.15 K (Hartree): -415.378984
Free energy at 298.15 K (Hartree): -415.424931
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1767.940719055
Atomization energy at 298.15 K (kcal/mol): -1778.8643957271
Atomization enthalpy at 298.15 K (kcal/mol): -1789.533303745
Atomization free energy at 298.15 K (kcal/mol): -1639.9872413921