Molecule SMILES: CN(C)c1ccccn1
Rotational constants A, B, C (GHz): 3.58247, 1.26969, 0.94999
Dipole moment mu (Debye): 1.7615
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1242.2861
Zero-point vibrational energy (Hartree): 0.161195
Internal energy at 0 K (Hartree): -382.128968
Internal energy at 298.15 K (Hartree): -382.120266
Enthalpy at 298.15 K (Hartree): -382.119321
Free energy at 298.15 K (Hartree): -382.16283
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1902.050060008
Atomization energy at 298.15 K (kcal/mol): -1913.476371389
Atomization enthalpy at 298.15 K (kcal/mol): -1924.144651898
Atomization free energy at 298.15 K (kcal/mol): -1773.683681423