Molecule SMILES: CC12OC1C(C=C2)=NO
Rotational constants A, B, C (GHz): 4.3652, 1.1088, 0.98331
Dipole moment mu (Debye): 1.9438
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1198.2658
Zero-point vibrational energy (Hartree): 0.123236
Internal energy at 0 K (Hartree): -437.835457
Internal energy at 298.15 K (Hartree): -437.827438
Enthalpy at 298.15 K (Hartree): -437.826494
Free energy at 298.15 K (Hartree): -437.867785
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1593.8069715551
Atomization energy at 298.15 K (kcal/mol): -1602.9955858421
Atomization enthalpy at 298.15 K (kcal/mol): -1611.885505845
Atomization free energy at 298.15 K (kcal/mol): -1484.3304963971