Molecule SMILES: CC(C)CC1OCC1=O
Rotational constants A, B, C (GHz): 3.18621, 0.91949, 0.75298
Dipole moment mu (Debye): 1.0522
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1543.2587
Zero-point vibrational energy (Hartree): 0.179897
Internal energy at 0 K (Hartree): -424.23125
Internal energy at 298.15 K (Hartree): -424.221341
Enthalpy at 298.15 K (Hartree): -424.220397
Free energy at 298.15 K (Hartree): -424.2668
Heat capacity at 298.15 K (cal/mol K): 35.892
Atomization energy at 0 K (kcal/mol): -1990.0895727081
Atomization energy at 298.15 K (kcal/mol): -2002.5355862141
Atomization enthalpy at 298.15 K (kcal/mol): -2014.390486242
Atomization free energy at 298.15 K (kcal/mol): -1849.515634037