Molecule SMILES: CN(C)c1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 2.52303, 1.51245, 1.00952
Dipole moment mu (Debye): 2.6542
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1192.4868
Zero-point vibrational energy (Hartree): 0.160862
Internal energy at 0 K (Hartree): -415.38381
Internal energy at 298.15 K (Hartree): -415.374448
Enthalpy at 298.15 K (Hartree): -415.373504
Free energy at 298.15 K (Hartree): -415.418022
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1764.414745984
Atomization energy at 298.15 K (kcal/mol): -1775.425646407
Atomization enthalpy at 298.15 K (kcal/mol): -1786.094554425
Atomization free energy at 298.15 K (kcal/mol): -1635.651781711