Molecule SMILES: CC1CC2=C(C1)C=NO2
Rotational constants A, B, C (GHz): 4.49521, 1.1879, 0.97521
Dipole moment mu (Debye): 3.6581
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1200.1979
Zero-point vibrational energy (Hartree): 0.149999
Internal energy at 0 K (Hartree): -401.956389
Internal energy at 298.15 K (Hartree): -401.948952
Enthalpy at 298.15 K (Hartree): -401.948008
Free energy at 298.15 K (Hartree): -401.988427
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1806.0261227921
Atomization energy at 298.15 K (kcal/mol): -1817.3576803141
Atomization enthalpy at 298.15 K (kcal/mol): -1827.433592327
Atomization free energy at 298.15 K (kcal/mol): -1683.2527319241