Molecule SMILES: CN(C)c1ccncn1
Rotational constants A, B, C (GHz): 3.7071, 1.26477, 0.95463
Dipole moment mu (Debye): 3.9678
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1216.3921
Zero-point vibrational energy (Hartree): 0.149744
Internal energy at 0 K (Hartree): -398.185207
Internal energy at 298.15 K (Hartree): -398.176539
Enthalpy at 298.15 K (Hartree): -398.175595
Free energy at 298.15 K (Hartree): -398.219466
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1788.736367315
Atomization energy at 298.15 K (kcal/mol): -1799.294833749
Atomization enthalpy at 298.15 K (kcal/mol): -1809.370745762
Atomization free energy at 298.15 K (kcal/mol): -1666.99648377