Molecule SMILES: CC(C=O)C1=CCOC1
Rotational constants A, B, C (GHz): 3.047, 0.98323, 0.89569
Dipole moment mu (Debye): 1.9061
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1366.7228
Zero-point vibrational energy (Hartree): 0.157575
Internal energy at 0 K (Hartree): -423.036193
Internal energy at 298.15 K (Hartree): -423.026779
Enthalpy at 298.15 K (Hartree): -423.025835
Free energy at 298.15 K (Hartree): -423.071865
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1868.0321696091
Atomization energy at 298.15 K (kcal/mol): -1879.011694582
Atomization enthalpy at 298.15 K (kcal/mol): -1889.6806026
Atomization free energy at 298.15 K (kcal/mol): -1740.905748808