Molecule SMILES: C1C2C3C2N2C1C32
Rotational constants A, B, C (GHz): 4.52563, 4.51184, 3.32929
Dipole moment mu (Debye): 1.8073
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 493.7569
Zero-point vibrational energy (Hartree): 0.116555
Internal energy at 0 K (Hartree): -287.379629
Internal energy at 298.15 K (Hartree): -287.375147
Enthalpy at 298.15 K (Hartree): -287.374203
Free energy at 298.15 K (Hartree): -287.407453
Heat capacity at 298.15 K (cal/mol K): 19.09
Atomization energy at 0 K (kcal/mol): -1388.8186065251
Atomization energy at 298.15 K (kcal/mol): -1398.4496146571
Atomization enthalpy at 298.15 K (kcal/mol): -1406.154797668
Atomization free energy at 298.15 K (kcal/mol): -1295.282114985