Molecule SMILES: CC(=O)C1(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.3339, 1.34904, 1.15863
Dipole moment mu (Debye): 1.5014
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1211.5968
Zero-point vibrational energy (Hartree): 0.177059
Internal energy at 0 K (Hartree): -424.244834
Internal energy at 298.15 K (Hartree): -424.233809
Enthalpy at 298.15 K (Hartree): -424.232865
Free energy at 298.15 K (Hartree): -424.280789
Heat capacity at 298.15 K (cal/mol K): 39.445
Atomization energy at 0 K (kcal/mol): -1998.6136549641
Atomization energy at 298.15 K (kcal/mol): -2010.3593684261
Atomization enthalpy at 298.15 K (kcal/mol): -2022.214268454
Atomization free energy at 298.15 K (kcal/mol): -1858.2938574381