Molecule SMILES: Cn1cc(nn1)N(C)C
Rotational constants A, B, C (GHz): 4.1251, 1.06926, 0.86867
Dipole moment mu (Debye): 3.968
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1355.9105
Zero-point vibrational energy (Hartree): 0.159324
Internal energy at 0 K (Hartree): -415.378427
Internal energy at 298.15 K (Hartree): -415.368933
Enthalpy at 298.15 K (Hartree): -415.367989
Free energy at 298.15 K (Hartree): -415.413102
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1761.036865037
Atomization energy at 298.15 K (kcal/mol): -1771.9649342721
Atomization enthalpy at 298.15 K (kcal/mol): -1782.63384229
Atomization free energy at 298.15 K (kcal/mol): -1632.564437431