Molecule SMILES: CCC(COC)C=O
Rotational constants A, B, C (GHz): 3.30789, 1.12058, 0.88864
Dipole moment mu (Debye): 3.5937
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1345.329
Zero-point vibrational energy (Hartree): 0.173732
Internal energy at 0 K (Hartree): -386.142783
Internal energy at 298.15 K (Hartree): -386.132649
Enthalpy at 298.15 K (Hartree): -386.131705
Free energy at 298.15 K (Hartree): -386.178609
Heat capacity at 298.15 K (cal/mol K): 34.337
Atomization energy at 0 K (kcal/mol): -1838.4237849531
Atomization energy at 298.15 K (kcal/mol): -1849.8394286811
Atomization enthalpy at 298.15 K (kcal/mol): -1861.101960213
Atomization free energy at 298.15 K (kcal/mol): -1707.150157171