Molecule SMILES: CC1=CC(=O)C2OC2C1
Rotational constants A, B, C (GHz): 2.46413, 1.62596, 1.07929
Dipole moment mu (Debye): 4.3345
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1114.5267
Zero-point vibrational energy (Hartree): 0.136075
Internal energy at 0 K (Hartree): -421.84976
Internal energy at 298.15 K (Hartree): -421.841894
Enthalpy at 298.15 K (Hartree): -421.84095
Free energy at 298.15 K (Hartree): -421.8822
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1751.3864041261
Atomization energy at 298.15 K (kcal/mol): -1761.5602075431
Atomization enthalpy at 298.15 K (kcal/mol): -1771.0431235511
Atomization free energy at 298.15 K (kcal/mol): -1635.602836009