Molecule SMILES: CC(O)C1=CNN=N1
Rotational constants A, B, C (GHz): 4.63113, 1.43672, 1.3334
Dipole moment mu (Debye): 4.2958
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 943.6594
Zero-point vibrational energy (Hartree): 0.119977
Internal energy at 0 K (Hartree): -395.97931
Internal energy at 298.15 K (Hartree): -395.971806
Enthalpy at 298.15 K (Hartree): -395.970861
Free energy at 298.15 K (Hartree): -396.011892
Heat capacity at 298.15 K (cal/mol K): 27.231
Atomization energy at 0 K (kcal/mol): -1427.0489648411
Atomization energy at 298.15 K (kcal/mol): -1435.670938501
Atomization enthalpy at 298.15 K (kcal/mol): -1443.967862499
Atomization free energy at 298.15 K (kcal/mol): -1326.498805208