Molecule SMILES: CN(C)c1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 2.54313, 1.5158, 1.0303
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1181.5972
Zero-point vibrational energy (Hartree): 0.160802
Internal energy at 0 K (Hartree): -415.388346
Internal energy at 298.15 K (Hartree): -415.379029
Enthalpy at 298.15 K (Hartree): -415.378085
Free energy at 298.15 K (Hartree): -415.42212
Heat capacity at 298.15 K (cal/mol K): 34.708
Atomization energy at 0 K (kcal/mol): -1767.261126808
Atomization energy at 298.15 K (kcal/mol): -1778.300265136
Atomization enthalpy at 298.15 K (kcal/mol): -1788.969173154
Atomization free energy at 298.15 K (kcal/mol): -1638.223313593