Molecule SMILES: CC(C)OC=O
Rotational constants A, B, C (GHz): 7.4514, 2.03598, 1.73685
Dipole moment mu (Debye): 4.1216
Isotropic polarizability alpha (Bohr^3): 51.48
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 712.2912
Zero-point vibrational energy (Hartree): 0.117552
Internal energy at 0 K (Hartree): -307.60208
Internal energy at 298.15 K (Hartree): -307.594822
Enthalpy at 298.15 K (Hartree): -307.593878
Free energy at 298.15 K (Hartree): -307.634011
Heat capacity at 298.15 K (cal/mol K): 24.383
Atomization energy at 0 K (kcal/mol): -1307.50912785
Atomization energy at 298.15 K (kcal/mol): -1315.3969159801
Atomization enthalpy at 298.15 K (kcal/mol): -1323.1027265
Atomization free energy at 298.15 K (kcal/mol): -1218.787512867