Molecule SMILES: CN(C)c1c(con1)N
Rotational constants A, B, C (GHz): 2.54677, 1.52554, 1.01575
Dipole moment mu (Debye): 3.505
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1171.5462
Zero-point vibrational energy (Hartree): 0.148286
Internal energy at 0 K (Hartree): -435.24114
Internal energy at 298.15 K (Hartree): -435.232232
Enthalpy at 298.15 K (Hartree): -435.231287
Free energy at 298.15 K (Hartree): -435.274553
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1687.158975449
Atomization energy at 298.15 K (kcal/mol): -1697.566212214
Atomization enthalpy at 298.15 K (kcal/mol): -1707.641496718
Atomization free energy at 298.15 K (kcal/mol): -1564.632195618