Molecule SMILES: CN(C)c1cc([nH]n1)N
Rotational constants A, B, C (GHz): 4.0687, 1.05042, 0.84979
Dipole moment mu (Debye): 2.4998
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1362.2176
Zero-point vibrational energy (Hartree): 0.160236
Internal energy at 0 K (Hartree): -415.395203
Internal energy at 298.15 K (Hartree): -415.385508
Enthalpy at 298.15 K (Hartree): -415.384563
Free energy at 298.15 K (Hartree): -415.429695
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1771.563956021
Atomization energy at 298.15 K (kcal/mol): -1782.365895947
Atomization enthalpy at 298.15 K (kcal/mol): -1793.034176456
Atomization free energy at 298.15 K (kcal/mol): -1642.976694268