Molecule SMILES: CC(C)C1COC1=O
Rotational constants A, B, C (GHz): 3.24185, 1.64342, 1.15962
Dipole moment mu (Debye): 3.9538
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1038.9679
Zero-point vibrational energy (Hartree): 0.153056
Internal energy at 0 K (Hartree): -384.976592
Internal energy at 298.15 K (Hartree): -384.968209
Enthalpy at 298.15 K (Hartree): -384.967264
Free energy at 298.15 K (Hartree): -385.009564
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1734.480056648
Atomization energy at 298.15 K (kcal/mol): -1745.2173631471
Atomization enthalpy at 298.15 K (kcal/mol): -1755.29327516
Atomization free energy at 298.15 K (kcal/mol): -1614.7864799521