Molecule SMILES: CCC(=O)C1OC1C
Rotational constants A, B, C (GHz): 4.26739, 1.19042, 1.11294
Dipole moment mu (Debye): 3.2974
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1155.8469
Zero-point vibrational energy (Hartree): 0.150918
Internal energy at 0 K (Hartree): -384.944946
Internal energy at 298.15 K (Hartree): -384.935885
Enthalpy at 298.15 K (Hartree): -384.934941
Free energy at 298.15 K (Hartree): -384.979193
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1714.6219068341
Atomization energy at 298.15 K (kcal/mol): -1724.933762231
Atomization enthalpy at 298.15 K (kcal/mol): -1735.010301753
Atomization free energy at 298.15 K (kcal/mol): -1595.728404113