Molecule SMILES: CCNc1conc1N
Rotational constants A, B, C (GHz): 3.30259, 1.01322, 0.78495
Dipole moment mu (Debye): 3.9448
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1436.4634
Zero-point vibrational energy (Hartree): 0.148611
Internal energy at 0 K (Hartree): -435.25293
Internal energy at 298.15 K (Hartree): -435.24397
Enthalpy at 298.15 K (Hartree): -435.243026
Free energy at 298.15 K (Hartree): -435.287086
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1694.557306559
Atomization energy at 298.15 K (kcal/mol): -1704.931912856
Atomization enthalpy at 298.15 K (kcal/mol): -1715.007824869
Atomization free energy at 298.15 K (kcal/mol): -1572.496765915