Molecule SMILES: CC(O)C1=C(C)N=NN1
Rotational constants A, B, C (GHz): 2.51336, 1.45728, 0.95893
Dipole moment mu (Debye): 4.3371
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1207.7119
Zero-point vibrational energy (Hartree): 0.147775
Internal energy at 0 K (Hartree): -435.274145
Internal energy at 298.15 K (Hartree): -435.265071
Enthalpy at 298.15 K (Hartree): -435.264127
Free energy at 298.15 K (Hartree): -435.308495
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1707.869909994
Atomization energy at 298.15 K (kcal/mol): -1718.1729802651
Atomization enthalpy at 298.15 K (kcal/mol): -1728.248892278
Atomization free energy at 298.15 K (kcal/mol): -1585.9311060961