Molecule SMILES: CC1(O)CCOC(=O)C1
Rotational constants A, B, C (GHz): 2.6258, 1.39626, 1.13072
Dipole moment mu (Debye): 4.4183
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1136.9436
Zero-point vibrational energy (Hartree): 0.158798
Internal energy at 0 K (Hartree): -460.21312
Internal energy at 298.15 K (Hartree): -460.20431
Enthalpy at 298.15 K (Hartree): -460.203365
Free energy at 298.15 K (Hartree): -460.246395
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1842.3796016891
Atomization energy at 298.15 K (kcal/mol): -1853.7375145891
Atomization enthalpy at 298.15 K (kcal/mol): -1864.4057950981
Atomization free energy at 298.15 K (kcal/mol): -1713.4930181431