Molecule SMILES: CN(C)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 2.63993, 1.50741, 1.02847
Dipole moment mu (Debye): 1.1278
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1162.115
Zero-point vibrational energy (Hartree): 0.149355
Internal energy at 0 K (Hartree): -431.437739
Internal energy at 298.15 K (Hartree): -431.428589
Enthalpy at 298.15 K (Hartree): -431.427645
Free energy at 298.15 K (Hartree): -431.471425
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -1649.651507501
Atomization energy at 298.15 K (kcal/mol): -1659.906259579
Atomization enthalpy at 298.15 K (kcal/mol): -1669.982171592
Atomization free energy at 298.15 K (kcal/mol): -1526.935847461