Molecule SMILES: CC1=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.74588, 1.95639, 1.39379
Dipole moment mu (Debye): 4.0216
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 861.5665
Zero-point vibrational energy (Hartree): 0.106773
Internal energy at 0 K (Hartree): -382.545447
Internal energy at 298.15 K (Hartree): -382.538583
Enthalpy at 298.15 K (Hartree): -382.537639
Free energy at 298.15 K (Hartree): -382.576482
Heat capacity at 298.15 K (cal/mol K): 25.563
Atomization energy at 0 K (kcal/mol): -1464.6179286711
Atomization energy at 298.15 K (kcal/mol): -1472.7542103651
Atomization enthalpy at 298.15 K (kcal/mol): -1480.458765867
Atomization free energy at 298.15 K (kcal/mol): -1370.450790586