Molecule SMILES: COC(C)C(C)CC=O
Rotational constants A, B, C (GHz): 3.55141, 0.75494, 0.65705
Dipole moment mu (Debye): 3.1056
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1737.764
Zero-point vibrational energy (Hartree): 0.201358
Internal energy at 0 K (Hartree): -425.432698
Internal energy at 298.15 K (Hartree): -425.421208
Enthalpy at 298.15 K (Hartree): -425.420264
Free energy at 298.15 K (Hartree): -425.470387
Heat capacity at 298.15 K (cal/mol K): 40.025
Atomization energy at 0 K (kcal/mol): -2116.1573858261
Atomization energy at 298.15 K (kcal/mol): -2129.3884130911
Atomization enthalpy at 298.15 K (kcal/mol): -2142.429305129
Atomization free energy at 298.15 K (kcal/mol): -1963.554727134