Molecule SMILES: CC(O)C1=CC(O)=CN1
Rotational constants A, B, C (GHz): 3.81153, 1.00302, 0.81755
Dipole moment mu (Debye): 1.3888
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1371.0632
Zero-point vibrational energy (Hartree): 0.14737
Internal energy at 0 K (Hartree): -439.116309
Internal energy at 298.15 K (Hartree): -439.107089
Enthalpy at 298.15 K (Hartree): -439.106144
Free energy at 298.15 K (Hartree): -439.150324
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1769.7015093091
Atomization energy at 298.15 K (kcal/mol): -1779.913590775
Atomization enthalpy at 298.15 K (kcal/mol): -1789.988875279
Atomization free energy at 298.15 K (kcal/mol): -1647.912680062