Molecule SMILES: O=CC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 1.8488, 0.94637, 0.63998
Dipole moment mu (Debye): 4.4173
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1566.2662
Zero-point vibrational energy (Hartree): 0.058038
Internal energy at 0 K (Hartree): -488.740299
Internal energy at 298.15 K (Hartree): -488.729261
Enthalpy at 298.15 K (Hartree): -488.728317
Free energy at 298.15 K (Hartree): -488.782842
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1249.4996858541
Atomization energy at 298.15 K (kcal/mol): -1252.3498317321
Atomization enthalpy at 298.15 K (kcal/mol): -1258.2747717101
Atomization free energy at 298.15 K (kcal/mol): -1179.29648897