Molecule SMILES: CN(C)c1cc(co1)N
Rotational constants A, B, C (GHz): 3.93475, 1.05833, 0.85467
Dipole moment mu (Debye): 1.8411
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.1647
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1362.159
Zero-point vibrational energy (Hartree): 0.159243
Internal energy at 0 K (Hartree): -419.217435
Internal energy at 298.15 K (Hartree): -419.207956
Enthalpy at 298.15 K (Hartree): -419.207012
Free energy at 298.15 K (Hartree): -419.25163
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -1820.8880459481
Atomization energy at 298.15 K (kcal/mol): -1831.8261553271
Atomization enthalpy at 298.15 K (kcal/mol): -1842.495063345
Atomization free energy at 298.15 K (kcal/mol): -1692.474604188