Molecule SMILES: OC1CCCC(=O)OC1
Rotational constants A, B, C (GHz): 2.57424, 1.37886, 1.06399
Dipole moment mu (Debye): 2.7863
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1161.5539
Zero-point vibrational energy (Hartree): 0.159701
Internal energy at 0 K (Hartree): -460.193127
Internal energy at 298.15 K (Hartree): -460.184459
Enthalpy at 298.15 K (Hartree): -460.183515
Free energy at 298.15 K (Hartree): -460.226802
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1829.8338142521
Atomization energy at 298.15 K (kcal/mol): -1841.2808334301
Atomization enthalpy at 298.15 K (kcal/mol): -1851.9497414481
Atomization free energy at 298.15 K (kcal/mol): -1701.1982343061