Molecule SMILES: CCC(C)(O)C(=O)OC
Rotational constants A, B, C (GHz): 2.6678, 1.05546, 0.98873
Dipole moment mu (Debye): 2.0704
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1363.7592
Zero-point vibrational energy (Hartree): 0.178629
Internal energy at 0 K (Hartree): -461.403158
Internal energy at 298.15 K (Hartree): -461.39192
Enthalpy at 298.15 K (Hartree): -461.390976
Free energy at 298.15 K (Hartree): -461.440057
Heat capacity at 298.15 K (cal/mol K): 39.514
Atomization energy at 0 K (kcal/mol): -1961.2875371171
Atomization energy at 298.15 K (kcal/mol): -1972.8989636531
Atomization enthalpy at 298.15 K (kcal/mol): -1984.7538636811
Atomization free energy at 298.15 K (kcal/mol): -1821.3040844151