Molecule SMILES: CC(O)C1=C(O)NN=C1
Rotational constants A, B, C (GHz): 2.65203, 1.46713, 0.97565
Dipole moment mu (Debye): 2.0127
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1166.8536
Zero-point vibrational energy (Hartree): 0.137356
Internal energy at 0 K (Hartree): -455.166942
Internal energy at 298.15 K (Hartree): -455.158564
Enthalpy at 298.15 K (Hartree): -455.157619
Free energy at 298.15 K (Hartree): -455.19997
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1652.8700011621
Atomization energy at 298.15 K (kcal/mol): -1662.7212649531
Atomization enthalpy at 298.15 K (kcal/mol): -1672.2035534521
Atomization free energy at 298.15 K (kcal/mol): -1536.8391944991