Molecule SMILES: CC(C)(CC=O)OC
Rotational constants A, B, C (GHz): 3.1486, 1.29154, 1.16756
Dipole moment mu (Debye): 3.4043
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1134.7641
Zero-point vibrational energy (Hartree): 0.172766
Internal energy at 0 K (Hartree): -386.146062
Internal energy at 298.15 K (Hartree): -386.135988
Enthalpy at 298.15 K (Hartree): -386.135044
Free energy at 298.15 K (Hartree): -386.181237
Heat capacity at 298.15 K (cal/mol K): 35.602
Atomization energy at 0 K (kcal/mol): -1840.481386964
Atomization energy at 298.15 K (kcal/mol): -1851.9346812321
Atomization enthalpy at 298.15 K (kcal/mol): -1863.197212764
Atomization free energy at 298.15 K (kcal/mol): -1708.7992508231