Molecule SMILES: CC1=CC(=NO)C2OC12
Rotational constants A, B, C (GHz): 2.96375, 1.30397, 0.96016
Dipole moment mu (Debye): 2.1182
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1196.5811
Zero-point vibrational energy (Hartree): 0.1235
Internal energy at 0 K (Hartree): -437.835437
Internal energy at 298.15 K (Hartree): -437.827393
Enthalpy at 298.15 K (Hartree): -437.826449
Free energy at 298.15 K (Hartree): -437.867966
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1593.7944213751
Atomization energy at 298.15 K (kcal/mol): -1602.967347937
Atomization enthalpy at 298.15 K (kcal/mol): -1611.8572679401
Atomization free energy at 298.15 K (kcal/mol): -1484.4440755261