Molecule SMILES: CC(=O)c1conc1O
Rotational constants A, B, C (GHz): 2.84216, 1.51681, 0.99512
Dipole moment mu (Debye): 4.9289
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1101.7371
Zero-point vibrational energy (Hartree): 0.100369
Internal energy at 0 K (Hartree): -473.846679
Internal energy at 298.15 K (Hartree): -473.838853
Enthalpy at 298.15 K (Hartree): -473.837909
Free energy at 298.15 K (Hartree): -473.879604
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1464.5156447041
Atomization energy at 298.15 K (kcal/mol): -1472.047635231
Atomization enthalpy at 298.15 K (kcal/mol): -1479.7515632241
Atomization free energy at 298.15 K (kcal/mol): -1368.528730519