Molecule SMILES: CC1(C)OC1C=O
Rotational constants A, B, C (GHz): 5.05514, 2.00627, 1.73641
Dipole moment mu (Debye): 3.3635
Isotropic polarizability alpha (Bohr^3): 58.98
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 759.8078
Zero-point vibrational energy (Hartree): 0.121962
Internal energy at 0 K (Hartree): -345.650323
Internal energy at 298.15 K (Hartree): -345.642644
Enthalpy at 298.15 K (Hartree): -345.641699
Free energy at 298.15 K (Hartree): -345.681761
Heat capacity at 298.15 K (cal/mol K): 27.299
Atomization energy at 0 K (kcal/mol): -1433.9339935891
Atomization energy at 298.15 K (kcal/mol): -1442.446780683
Atomization enthalpy at 298.15 K (kcal/mol): -1450.74433219
Atomization free energy at 298.15 K (kcal/mol): -1335.775898264