Molecule SMILES: CC1COCC(O1)C=O
Rotational constants A, B, C (GHz): 2.19797, 1.57684, 1.15808
Dipole moment mu (Debye): 2.2004
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1130.965
Zero-point vibrational energy (Hartree): 0.15848
Internal energy at 0 K (Hartree): -460.167811
Internal energy at 298.15 K (Hartree): -460.159176
Enthalpy at 298.15 K (Hartree): -460.158232
Free energy at 298.15 K (Hartree): -460.201084
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1813.947796408
Atomization energy at 298.15 K (kcal/mol): -1825.4155233831
Atomization enthalpy at 298.15 K (kcal/mol): -1836.084431401
Atomization free energy at 298.15 K (kcal/mol): -1685.059957844