Molecule SMILES: c1c[nH]c2c1CC(=O)N2
Rotational constants A, B, C (GHz): 4.91449, 1.28187, 1.02324
Dipole moment mu (Debye): 4.0514
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1082.7669
Zero-point vibrational energy (Hartree): 0.115136
Internal energy at 0 K (Hartree): -416.873596
Internal energy at 298.15 K (Hartree): -416.866211
Enthalpy at 298.15 K (Hartree): -416.865267
Free energy at 298.15 K (Hartree): -416.905709
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1605.8112187251
Atomization energy at 298.15 K (kcal/mol): -1614.509120974
Atomization enthalpy at 298.15 K (kcal/mol): -1622.806044972
Atomization free energy at 298.15 K (kcal/mol): -1502.8332267711