Molecule SMILES: CC1(C)OC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.86413, 1.17123, 1.05391
Dipole moment mu (Debye): 3.5373
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1203.1668
Zero-point vibrational energy (Hartree): 0.131151
Internal energy at 0 K (Hartree): -458.97538
Internal energy at 298.15 K (Hartree): -458.965776
Enthalpy at 298.15 K (Hartree): -458.964832
Free energy at 298.15 K (Hartree): -459.010302
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1693.538231943
Atomization energy at 298.15 K (kcal/mol): -1702.6207972091
Atomization enthalpy at 298.15 K (kcal/mol): -1712.1037132171
Atomization free energy at 298.15 K (kcal/mol): -1579.0561174921