Molecule SMILES: CCn1cc(nc1)NC
Rotational constants A, B, C (GHz): 3.57367, 0.9691, 0.81252
Dipole moment mu (Debye): 2.9788
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1473.8625
Zero-point vibrational energy (Hartree): 0.172152
Internal energy at 0 K (Hartree): -399.364807
Internal energy at 298.15 K (Hartree): -399.355356
Enthalpy at 298.15 K (Hartree): -399.354412
Free energy at 298.15 K (Hartree): -399.39972
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1901.094363801
Atomization energy at 298.15 K (kcal/mol): -1912.938596176
Atomization enthalpy at 298.15 K (kcal/mol): -1924.200500199
Atomization free energy at 298.15 K (kcal/mol): -1766.39390937