Molecule SMILES: CCC(=O)OCC(C)C
Rotational constants A, B, C (GHz): 4.2477, 0.67003, 0.61021
Dipole moment mu (Debye): 1.8885
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1939.1682
Zero-point vibrational energy (Hartree): 0.202561
Internal energy at 0 K (Hartree): -425.482535
Internal energy at 298.15 K (Hartree): -425.471107
Enthalpy at 298.15 K (Hartree): -425.470163
Free energy at 298.15 K (Hartree): -425.521184
Heat capacity at 298.15 K (cal/mol K): 39.682
Atomization energy at 0 K (kcal/mol): -2147.430551859
Atomization energy at 298.15 K (kcal/mol): -2160.7004846821
Atomization enthalpy at 298.15 K (kcal/mol): -2173.74137672
Atomization free energy at 298.15 K (kcal/mol): -1995.430301807