Molecule SMILES: CCn1cc(nn1)NC
Rotational constants A, B, C (GHz): 3.84087, 0.95732, 0.81914
Dipole moment mu (Debye): 4.0399
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1454.6075
Zero-point vibrational energy (Hartree): 0.160131
Internal energy at 0 K (Hartree): -415.386868
Internal energy at 298.15 K (Hartree): -415.37756
Enthalpy at 298.15 K (Hartree): -415.376615
Free energy at 298.15 K (Hartree): -415.421833
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1766.333668506
Atomization energy at 298.15 K (kcal/mol): -1777.3784544151
Atomization enthalpy at 298.15 K (kcal/mol): -1788.046734924
Atomization free energy at 298.15 K (kcal/mol): -1638.04321851