Molecule SMILES: CC1COC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.00967, 1.87171, 1.0096
Dipole moment mu (Debye): 5.0043
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1113.9135
Zero-point vibrational energy (Hartree): 0.112493
Internal energy at 0 K (Hartree): -453.964835
Internal energy at 298.15 K (Hartree): -453.956596
Enthalpy at 298.15 K (Hartree): -453.955652
Free energy at 298.15 K (Hartree): -453.998307
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1526.3886596131
Atomization energy at 298.15 K (kcal/mol): -1534.5500416671
Atomization enthalpy at 298.15 K (kcal/mol): -1542.846965665
Atomization free energy at 298.15 K (kcal/mol): -1424.0074287181