Molecule SMILES: CC(O)C1=C(N)NN=N1
Rotational constants A, B, C (GHz): 2.58728, 1.5037, 0.98684
Dipole moment mu (Debye): 4.1538
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1161.265
Zero-point vibrational energy (Hartree): 0.137053
Internal energy at 0 K (Hartree): -451.323759
Internal energy at 298.15 K (Hartree): -451.315023
Enthalpy at 298.15 K (Hartree): -451.314079
Free energy at 298.15 K (Hartree): -451.357128
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1590.398970176
Atomization energy at 298.15 K (kcal/mol): -1600.024958236
Atomization enthalpy at 298.15 K (kcal/mol): -1609.507874244
Atomization free energy at 298.15 K (kcal/mol): -1474.2219539161