Molecule SMILES: CC(O)CC1=CN=NN1
Rotational constants A, B, C (GHz): 4.50742, 0.94751, 0.81357
Dipole moment mu (Debye): 6.3444
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1389.084
Zero-point vibrational energy (Hartree): 0.148658
Internal energy at 0 K (Hartree): -435.273541
Internal energy at 298.15 K (Hartree): -435.264911
Enthalpy at 298.15 K (Hartree): -435.263967
Free energy at 298.15 K (Hartree): -435.307249
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1707.4908945581
Atomization energy at 298.15 K (kcal/mol): -1718.072578825
Atomization enthalpy at 298.15 K (kcal/mol): -1728.148490838
Atomization free energy at 298.15 K (kcal/mol): -1585.149229882