Molecule SMILES: CN(C=N)c1ccco1
Rotational constants A, B, C (GHz): 4.25881, 1.08249, 0.9064
Dipole moment mu (Debye): 1.8506
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1265.4978
Zero-point vibrational energy (Hartree): 0.136909
Internal energy at 0 K (Hartree): -418.032731
Internal energy at 298.15 K (Hartree): -418.02421
Enthalpy at 298.15 K (Hartree): -418.023266
Free energy at 298.15 K (Hartree): -418.066791
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1705.327243526
Atomization energy at 298.15 K (kcal/mol): -1715.089401039
Atomization enthalpy at 298.15 K (kcal/mol): -1724.572317047
Atomization free energy at 298.15 K (kcal/mol): -1590.200049823