Molecule SMILES: CCNc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 4.55231, 0.81235, 0.6974
Dipole moment mu (Debye): 1.5609
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.1552
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1636.1322
Zero-point vibrational energy (Hartree): 0.171998
Internal energy at 0 K (Hartree): -399.351197
Internal energy at 298.15 K (Hartree): -399.341402
Enthalpy at 298.15 K (Hartree): -399.340458
Free energy at 298.15 K (Hartree): -399.386024
Heat capacity at 298.15 K (cal/mol K): 36.362
Atomization energy at 0 K (kcal/mol): -1892.5539663111
Atomization energy at 298.15 K (kcal/mol): -1904.1823355901
Atomization enthalpy at 298.15 K (kcal/mol): -1915.444239613
Atomization free energy at 298.15 K (kcal/mol): -1757.7995461061