Molecule SMILES: C1C2OC3=C(N=NO3)C12
Rotational constants A, B, C (GHz): 2.7553, 1.65465, 1.11184
Dipole moment mu (Debye): 4.689
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1009.7116
Zero-point vibrational energy (Hartree): 0.089667
Internal energy at 0 K (Hartree): -452.739099
Internal energy at 298.15 K (Hartree): -452.732099
Enthalpy at 298.15 K (Hartree): -452.731154
Free energy at 298.15 K (Hartree): -452.770898
Heat capacity at 298.15 K (cal/mol K): 26.125
Atomization energy at 0 K (kcal/mol): -1385.0799079031
Atomization energy at 298.15 K (kcal/mol): -1392.2416681201
Atomization enthalpy at 298.15 K (kcal/mol): -1399.3519725991
Atomization free energy at 298.15 K (kcal/mol): -1295.0198162231