Molecule SMILES: Cn1c(cnn1)N(C)C
Rotational constants A, B, C (GHz): 2.68108, 1.4591, 1.05526
Dipole moment mu (Debye): 5.2068
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1173.8811
Zero-point vibrational energy (Hartree): 0.159789
Internal energy at 0 K (Hartree): -415.37313
Internal energy at 298.15 K (Hartree): -415.363945
Enthalpy at 298.15 K (Hartree): -415.363001
Free energy at 298.15 K (Hartree): -415.407108
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1757.712949864
Atomization energy at 298.15 K (kcal/mol): -1768.83491938
Atomization enthalpy at 298.15 K (kcal/mol): -1779.503827398
Atomization free energy at 298.15 K (kcal/mol): -1628.803148485