Molecule SMILES: CC(O)C1=CN=NN1
Rotational constants A, B, C (GHz): 4.63162, 1.54214, 1.20246
Dipole moment mu (Debye): 4.2513
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 957.8116
Zero-point vibrational energy (Hartree): 0.120124
Internal energy at 0 K (Hartree): -395.97921
Internal energy at 298.15 K (Hartree): -395.97178
Enthalpy at 298.15 K (Hartree): -395.970835
Free energy at 298.15 K (Hartree): -396.011353
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1426.9862139411
Atomization energy at 298.15 K (kcal/mol): -1435.654623267
Atomization enthalpy at 298.15 K (kcal/mol): -1443.951547265
Atomization free energy at 298.15 K (kcal/mol): -1326.160577857