Molecule SMILES: OCC(O)C1CCC1=O
Rotational constants A, B, C (GHz): 3.15764, 1.03161, 0.93686
Dipole moment mu (Debye): 3.3331
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1310.3757
Zero-point vibrational energy (Hartree): 0.158001
Internal energy at 0 K (Hartree): -460.164071
Internal energy at 298.15 K (Hartree): -460.154817
Enthalpy at 298.15 K (Hartree): -460.153873
Free energy at 298.15 K (Hartree): -460.198664
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -1811.6009127481
Atomization energy at 298.15 K (kcal/mol): -1822.680211652
Atomization enthalpy at 298.15 K (kcal/mol): -1833.34911967
Atomization free energy at 298.15 K (kcal/mol): -1683.5413860641