Molecule SMILES: CC1=CC(=NO)C(O)C1
Rotational constants A, B, C (GHz): 2.30561, 1.32783, 0.88778
Dipole moment mu (Debye): 1.4391
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1301.7406
Zero-point vibrational energy (Hartree): 0.146506
Internal energy at 0 K (Hartree): -439.06722
Internal energy at 298.15 K (Hartree): -439.057998
Enthalpy at 298.15 K (Hartree): -439.057053
Free energy at 298.15 K (Hartree): -439.101759
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -1738.8977200081
Atomization energy at 298.15 K (kcal/mol): -1749.108546456
Atomization enthalpy at 298.15 K (kcal/mol): -1759.1838309601
Atomization free energy at 298.15 K (kcal/mol): -1617.4377054771