Molecule SMILES: CC1=CC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.41253, 1.65289, 1.08362
Dipole moment mu (Debye): 3.9546
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1110.1825
Zero-point vibrational energy (Hartree): 0.135851
Internal energy at 0 K (Hartree): -421.848967
Internal energy at 298.15 K (Hartree): -421.84104
Enthalpy at 298.15 K (Hartree): -421.840096
Free energy at 298.15 K (Hartree): -421.881615
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1750.8887894891
Atomization energy at 298.15 K (kcal/mol): -1761.0243148571
Atomization enthalpy at 298.15 K (kcal/mol): -1770.5072308651
Atomization free energy at 298.15 K (kcal/mol): -1635.235743244