Molecule SMILES: CC1=CC(OCC1)C=O
Rotational constants A, B, C (GHz): 2.55731, 1.25507, 0.89391
Dipole moment mu (Debye): 3.2293
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1307.2522
Zero-point vibrational energy (Hartree): 0.158035
Internal energy at 0 K (Hartree): -423.046494
Internal energy at 298.15 K (Hartree): -423.037488
Enthalpy at 298.15 K (Hartree): -423.036544
Free energy at 298.15 K (Hartree): -423.081194
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1874.4961398181
Atomization energy at 298.15 K (kcal/mol): -1885.731688463
Atomization enthalpy at 298.15 K (kcal/mol): -1896.400596481
Atomization free energy at 298.15 K (kcal/mol): -1746.759780269