Molecule SMILES: CC(CO)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.77614, 0.9776, 0.83673
Dipole moment mu (Debye): 3.3482
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1358.2958
Zero-point vibrational energy (Hartree): 0.14852
Internal energy at 0 K (Hartree): -435.264508
Internal energy at 298.15 K (Hartree): -435.255652
Enthalpy at 298.15 K (Hartree): -435.254708
Free energy at 298.15 K (Hartree): -435.298944
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1701.822605761
Atomization energy at 298.15 K (kcal/mol): -1712.262472994
Atomization enthalpy at 298.15 K (kcal/mol): -1722.338385007
Atomization free energy at 298.15 K (kcal/mol): -1579.937767637