Molecule SMILES: OCC(=O)CC1CCO1
Rotational constants A, B, C (GHz): 5.18293, 0.73329, 0.67674
Dipole moment mu (Debye): 1.7326
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1642.3131
Zero-point vibrational energy (Hartree): 0.157259
Internal energy at 0 K (Hartree): -460.156186
Internal energy at 298.15 K (Hartree): -460.146635
Enthalpy at 298.15 K (Hartree): -460.145691
Free energy at 298.15 K (Hartree): -460.192518
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1806.6530042831
Atomization energy at 298.15 K (kcal/mol): -1817.545933014
Atomization enthalpy at 298.15 K (kcal/mol): -1828.214841032
Atomization free energy at 298.15 K (kcal/mol): -1679.68471575