Molecule SMILES: CC1OCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.04272, 1.82749, 1.00748
Dipole moment mu (Debye): 2.8302
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1115.7954
Zero-point vibrational energy (Hartree): 0.111434
Internal energy at 0 K (Hartree): -453.943105
Internal energy at 298.15 K (Hartree): -453.934737
Enthalpy at 298.15 K (Hartree): -453.933793
Free energy at 298.15 K (Hartree): -453.976631
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1512.7528890431
Atomization energy at 298.15 K (kcal/mol): -1520.8333224361
Atomization enthalpy at 298.15 K (kcal/mol): -1529.130246434
Atomization free energy at 298.15 K (kcal/mol): -1410.4055436341