Molecule SMILES: CC1=NOC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.05803, 1.99994, 1.02074
Dipole moment mu (Debye): 4.8438
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.1
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1053.6482
Zero-point vibrational energy (Hartree): 0.076389
Internal energy at 0 K (Hartree): -468.793386
Internal energy at 298.15 K (Hartree): -468.785685
Enthalpy at 298.15 K (Hartree): -468.784741
Free energy at 298.15 K (Hartree): -468.825983
Heat capacity at 298.15 K (cal/mol K): 27.193
Atomization energy at 0 K (kcal/mol): -1270.541317642
Atomization energy at 298.15 K (kcal/mol): -1276.3740137971
Atomization enthalpy at 298.15 K (kcal/mol): -1282.89194978
Atomization free energy at 298.15 K (kcal/mol): -1187.3593521111