Molecule SMILES: CC(O)C1=C(C)NN=N1
Rotational constants A, B, C (GHz): 2.53696, 1.31473, 1.03651
Dipole moment mu (Debye): 4.7692
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1208.8916
Zero-point vibrational energy (Hartree): 0.14755
Internal energy at 0 K (Hartree): -435.275914
Internal energy at 298.15 K (Hartree): -435.266646
Enthalpy at 298.15 K (Hartree): -435.265701
Free energy at 298.15 K (Hartree): -435.310928
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1708.9799734151
Atomization energy at 298.15 K (kcal/mol): -1719.1613069401
Atomization enthalpy at 298.15 K (kcal/mol): -1729.236591444
Atomization free energy at 298.15 K (kcal/mol): -1587.4578354931