Molecule SMILES: CCNc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.9496, 1.07941, 0.94751
Dipole moment mu (Debye): 1.3819
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1231.2414
Zero-point vibrational energy (Hartree): 0.155397
Internal energy at 0 K (Hartree): -344.012149
Internal energy at 298.15 K (Hartree): -344.003974
Enthalpy at 298.15 K (Hartree): -344.00303
Free energy at 298.15 K (Hartree): -344.044892
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1732.593137085
Atomization energy at 298.15 K (kcal/mol): -1743.4609654561
Atomization enthalpy at 298.15 K (kcal/mol): -1753.537504978
Atomization free energy at 298.15 K (kcal/mol): -1612.651694334