Molecule SMILES: CC(CO)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.82931, 0.92221, 0.88321
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1373.9139
Zero-point vibrational energy (Hartree): 0.1605
Internal energy at 0 K (Hartree): -419.226551
Internal energy at 298.15 K (Hartree): -419.217388
Enthalpy at 298.15 K (Hartree): -419.216443
Free energy at 298.15 K (Hartree): -419.261357
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1826.608417992
Atomization energy at 298.15 K (kcal/mol): -1837.7448202151
Atomization enthalpy at 298.15 K (kcal/mol): -1848.413100724
Atomization free energy at 298.15 K (kcal/mol): -1698.578384231