Molecule SMILES: CN(C)c1cnccn1
Rotational constants A, B, C (GHz): 3.64081, 1.2849, 0.96238
Dipole moment mu (Debye): 2.3715
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1211.5334
Zero-point vibrational energy (Hartree): 0.149331
Internal energy at 0 K (Hartree): -398.173595
Internal energy at 298.15 K (Hartree): -398.164974
Enthalpy at 298.15 K (Hartree): -398.16403
Free energy at 298.15 K (Hartree): -398.207534
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1781.449732807
Atomization energy at 298.15 K (kcal/mol): -1792.037692164
Atomization enthalpy at 298.15 K (kcal/mol): -1802.113604177
Atomization free energy at 298.15 K (kcal/mol): -1659.509046382