Molecule SMILES: CN(C)c1cncnc1
Rotational constants A, B, C (GHz): 3.62496, 1.25857, 0.94653
Dipole moment mu (Debye): 4.3836
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1222.4916
Zero-point vibrational energy (Hartree): 0.149671
Internal energy at 0 K (Hartree): -398.167952
Internal energy at 298.15 K (Hartree): -398.159464
Enthalpy at 298.15 K (Hartree): -398.15852
Free energy at 298.15 K (Hartree): -398.201494
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1777.90869952
Atomization energy at 298.15 K (kcal/mol): -1788.5801175741
Atomization enthalpy at 298.15 K (kcal/mol): -1798.656029587
Atomization free energy at 298.15 K (kcal/mol): -1655.7188920221