Molecule SMILES: CC(C)(OC=O)C1CO1
Rotational constants A, B, C (GHz): 2.29832, 1.22673, 1.03445
Dipole moment mu (Debye): 4.4455
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1246.122
Zero-point vibrational energy (Hartree): 0.155654
Internal energy at 0 K (Hartree): -460.163097
Internal energy at 298.15 K (Hartree): -460.153286
Enthalpy at 298.15 K (Hartree): -460.152342
Free energy at 298.15 K (Hartree): -460.197856
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1810.9897189821
Atomization energy at 298.15 K (kcal/mol): -1821.7194953731
Atomization enthalpy at 298.15 K (kcal/mol): -1832.388403391
Atomization free energy at 298.15 K (kcal/mol): -1683.0343587921