Molecule SMILES: CC1CC2=C(O1)C=NO2
Rotational constants A, B, C (GHz): 4.49116, 1.27203, 1.04082
Dipole moment mu (Debye): 3.6427
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1115.8606
Zero-point vibrational energy (Hartree): 0.125621
Internal energy at 0 K (Hartree): -437.867429
Internal energy at 298.15 K (Hartree): -437.860167
Enthalpy at 298.15 K (Hartree): -437.859223
Free energy at 298.15 K (Hartree): -437.899673
Heat capacity at 298.15 K (cal/mol K): 27.638
Atomization energy at 0 K (kcal/mol): -1613.8696893031
Atomization energy at 298.15 K (kcal/mol): -1623.533327903
Atomization enthalpy at 298.15 K (kcal/mol): -1632.423247906
Atomization free energy at 298.15 K (kcal/mol): -1504.3405033891