Molecule SMILES: CCNc1cnn(c1)C
Rotational constants A, B, C (GHz): 6.33855, 0.75886, 0.68824
Dipole moment mu (Debye): 2.4397
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1677.2911
Zero-point vibrational energy (Hartree): 0.17178
Internal energy at 0 K (Hartree): -399.34182
Internal energy at 298.15 K (Hartree): -399.332142
Enthalpy at 298.15 K (Hartree): -399.331198
Free energy at 298.15 K (Hartree): -399.377741
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1886.669814418
Atomization energy at 298.15 K (kcal/mol): -1898.37160225
Atomization enthalpy at 298.15 K (kcal/mol): -1909.633506273
Atomization free energy at 298.15 K (kcal/mol): -1752.601889059