Molecule SMILES: CC(O)C1=CC=NN1
Rotational constants A, B, C (GHz): 4.53535, 1.54678, 1.19837
Dipole moment mu (Debye): 2.4899
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 977.3478
Zero-point vibrational energy (Hartree): 0.132271
Internal energy at 0 K (Hartree): -379.943524
Internal energy at 298.15 K (Hartree): -379.935959
Enthalpy at 298.15 K (Hartree): -379.935015
Free energy at 298.15 K (Hartree): -379.975708
Heat capacity at 298.15 K (cal/mol K): 28.085
Atomization energy at 0 K (kcal/mol): -1553.1970991111
Atomization energy at 298.15 K (kcal/mol): -1562.669974975
Atomization enthalpy at 298.15 K (kcal/mol): -1571.560522487
Atomization free energy at 298.15 K (kcal/mol): -1446.019816929