Molecule SMILES: CC1=CC(O)C(C1)=NO
Rotational constants A, B, C (GHz): 3.15804, 1.14614, 0.89753
Dipole moment mu (Debye): 2.2703
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1297.7382
Zero-point vibrational energy (Hartree): 0.14611
Internal energy at 0 K (Hartree): -439.056048
Internal energy at 298.15 K (Hartree): -439.046856
Enthalpy at 298.15 K (Hartree): -439.045912
Free energy at 298.15 K (Hartree): -439.089922
Heat capacity at 298.15 K (cal/mol K): 34.274
Atomization energy at 0 K (kcal/mol): -1731.8871894601
Atomization energy at 298.15 K (kcal/mol): -1742.116841178
Atomization enthalpy at 298.15 K (kcal/mol): -1752.192753191
Atomization free energy at 298.15 K (kcal/mol): -1610.0098814441