Molecule SMILES: CCNc1cc(no1)N
Rotational constants A, B, C (GHz): 6.70851, 0.77918, 0.70762
Dipole moment mu (Debye): 3.7738
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1594.9517
Zero-point vibrational energy (Hartree): 0.148242
Internal energy at 0 K (Hartree): -435.264376
Internal energy at 298.15 K (Hartree): -435.255206
Enthalpy at 298.15 K (Hartree): -435.254262
Free energy at 298.15 K (Hartree): -435.298817
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1701.7397745731
Atomization energy at 298.15 K (kcal/mol): -1711.98260398
Atomization enthalpy at 298.15 K (kcal/mol): -1722.058515993
Atomization free energy at 298.15 K (kcal/mol): -1579.858073994