Molecule SMILES: CC(C)COC(=O)C
Rotational constants A, B, C (GHz): 4.41031, 0.98995, 0.866
Dipole moment mu (Debye): 2.0118
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1387.8725
Zero-point vibrational energy (Hartree): 0.174073
Internal energy at 0 K (Hartree): -386.193253
Internal energy at 298.15 K (Hartree): -386.18313
Enthalpy at 298.15 K (Hartree): -386.182186
Free energy at 298.15 K (Hartree): -386.229453
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -1870.0941641831
Atomization energy at 298.15 K (kcal/mol): -1881.5167105101
Atomization enthalpy at 298.15 K (kcal/mol): -1892.779242042
Atomization free energy at 298.15 K (kcal/mol): -1739.055224767