Molecule SMILES: O=C1OCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.17443, 1.93001, 1.02915
Dipole moment mu (Debye): 1.3979
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1020.691
Zero-point vibrational energy (Hartree): 0.06563
Internal energy at 0 K (Hartree): -488.71958
Internal energy at 298.15 K (Hartree): -488.712337
Enthalpy at 298.15 K (Hartree): -488.711393
Free energy at 298.15 K (Hartree): -488.751908
Heat capacity at 298.15 K (cal/mol K): 25.354
Atomization energy at 0 K (kcal/mol): -1236.4983268831
Atomization energy at 298.15 K (kcal/mol): -1241.7298694161
Atomization enthalpy at 298.15 K (kcal/mol): -1247.6548093941
Atomization free energy at 298.15 K (kcal/mol): -1159.8851255641