Molecule SMILES: CC1OC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 2.99999, 1.36199, 0.96789
Dipole moment mu (Debye): 3.8016
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1357
Electronic spatial extent r2 (Bohr^2): 1131.8883
Zero-point vibrational energy (Hartree): 0.087504
Internal energy at 0 K (Hartree): -489.879187
Internal energy at 298.15 K (Hartree): -489.871099
Enthalpy at 298.15 K (Hartree): -489.870155
Free energy at 298.15 K (Hartree): -489.912508
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1336.3105359321
Atomization energy at 298.15 K (kcal/mol): -1342.7889388481
Atomization enthalpy at 298.15 K (kcal/mol): -1349.8998708361
Atomization free energy at 298.15 K (kcal/mol): -1246.9494892781