Molecule SMILES: CC(=O)C1CC1(O)C=O
Rotational constants A, B, C (GHz): 2.93226, 1.14945, 0.98327
Dipole moment mu (Debye): 2.2526
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1232.0387
Zero-point vibrational energy (Hartree): 0.132247
Internal energy at 0 K (Hartree): -458.98575
Internal energy at 298.15 K (Hartree): -458.976485
Enthalpy at 298.15 K (Hartree): -458.97554
Free energy at 298.15 K (Hartree): -459.020051
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -1700.0455002731
Atomization energy at 298.15 K (kcal/mol): -1709.3407910901
Atomization enthalpy at 298.15 K (kcal/mol): -1718.823079589
Atomization free energy at 298.15 K (kcal/mol): -1585.1737027331