Molecule SMILES: CC1CC2=C(C1)N=NO2
Rotational constants A, B, C (GHz): 4.45027, 1.21042, 0.98872
Dipole moment mu (Debye): 4.451
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1170.0762
Zero-point vibrational energy (Hartree): 0.136801
Internal energy at 0 K (Hartree): -417.998969
Internal energy at 298.15 K (Hartree): -417.991272
Enthalpy at 298.15 K (Hartree): -417.990328
Free energy at 298.15 K (Hartree): -418.031187
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1684.141284668
Atomization energy at 298.15 K (kcal/mol): -1694.420509597
Atomization enthalpy at 298.15 K (kcal/mol): -1703.903425605
Atomization free energy at 298.15 K (kcal/mol): -1567.8582193871