Molecule SMILES: CCC(=O)OCC1CO1
Rotational constants A, B, C (GHz): 5.69763, 0.65133, 0.60931
Dipole moment mu (Debye): 1.5493
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1841.8302
Zero-point vibrational energy (Hartree): 0.156653
Internal energy at 0 K (Hartree): -460.176772
Internal energy at 298.15 K (Hartree): -460.166786
Enthalpy at 298.15 K (Hartree): -460.165842
Free energy at 298.15 K (Hartree): -460.213997
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1819.5709045571
Atomization energy at 298.15 K (kcal/mol): -1830.190866873
Atomization enthalpy at 298.15 K (kcal/mol): -1840.859774891
Atomization free energy at 298.15 K (kcal/mol): -1693.162981561