Molecule SMILES: CC(O)C1=CC(O)=NO1
Rotational constants A, B, C (GHz): 4.34194, 0.93806, 0.91352
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1304.6793
Zero-point vibrational energy (Hartree): 0.123514
Internal energy at 0 K (Hartree): -475.019806
Internal energy at 298.15 K (Hartree): -475.011201
Enthalpy at 298.15 K (Hartree): -475.010257
Free energy at 298.15 K (Hartree): -475.05358
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1572.8117754331
Atomization energy at 298.15 K (kcal/mol): -1581.632041937
Atomization enthalpy at 298.15 K (kcal/mol): -1590.52196194
Atomization free energy at 298.15 K (kcal/mol): -1463.9866546171