Molecule SMILES: CC1=CC(O)CC1=NO
Rotational constants A, B, C (GHz): 3.11568, 1.15095, 0.87851
Dipole moment mu (Debye): 1.4214
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1294.9086
Zero-point vibrational energy (Hartree): 0.146588
Internal energy at 0 K (Hartree): -439.062315
Internal energy at 298.15 K (Hartree): -439.053185
Enthalpy at 298.15 K (Hartree): -439.052241
Free energy at 298.15 K (Hartree): -439.096748
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1735.8197883631
Atomization energy at 298.15 K (kcal/mol): -1746.088345639
Atomization enthalpy at 298.15 K (kcal/mol): -1756.164257652
Atomization free energy at 298.15 K (kcal/mol): -1614.293257878