Molecule SMILES: CCC(C)COC=O
Rotational constants A, B, C (GHz): 6.25282, 0.80634, 0.75466
Dipole moment mu (Debye): 4.1233
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1517.5597
Zero-point vibrational energy (Hartree): 0.17468
Internal energy at 0 K (Hartree): -386.173431
Internal energy at 298.15 K (Hartree): -386.163535
Enthalpy at 298.15 K (Hartree): -386.162591
Free energy at 298.15 K (Hartree): -386.209345
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1857.6556807851
Atomization energy at 298.15 K (kcal/mol): -1869.2206716551
Atomization enthalpy at 298.15 K (kcal/mol): -1880.483203187
Atomization free energy at 298.15 K (kcal/mol): -1726.437273795