Molecule SMILES: CCNc1ccn(n1)C
Rotational constants A, B, C (GHz): 5.72561, 0.79073, 0.70849
Dipole moment mu (Debye): 1.3909
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1641.5101
Zero-point vibrational energy (Hartree): 0.171945
Internal energy at 0 K (Hartree): -399.350414
Internal energy at 298.15 K (Hartree): -399.340814
Enthalpy at 298.15 K (Hartree): -399.33987
Free energy at 298.15 K (Hartree): -399.38593
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1892.062626764
Atomization energy at 298.15 K (kcal/mol): -1903.813360298
Atomization enthalpy at 298.15 K (kcal/mol): -1915.075264321
Atomization free energy at 298.15 K (kcal/mol): -1757.74056026