Molecule SMILES: CC1(COC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.43434, 1.35932, 1.19273
Dipole moment mu (Debye): 1.5328
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1107.0924
Zero-point vibrational energy (Hartree): 0.133023
Internal energy at 0 K (Hartree): -458.954713
Internal energy at 298.15 K (Hartree): -458.945427
Enthalpy at 298.15 K (Hartree): -458.944483
Free energy at 298.15 K (Hartree): -458.989807
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1680.5695034401
Atomization energy at 298.15 K (kcal/mol): -1689.8516165681
Atomization enthalpy at 298.15 K (kcal/mol): -1699.334532576
Atomization free energy at 298.15 K (kcal/mol): -1566.195320537