Molecule SMILES: COC1OCCCC1=O
Rotational constants A, B, C (GHz): 2.11064, 1.65911, 1.14673
Dipole moment mu (Debye): 2.9136
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1134.2067
Zero-point vibrational energy (Hartree): 0.158887
Internal energy at 0 K (Hartree): -460.175413
Internal energy at 298.15 K (Hartree): -460.16637
Enthalpy at 298.15 K (Hartree): -460.165426
Free energy at 298.15 K (Hartree): -460.209859
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1818.7181198261
Atomization energy at 298.15 K (kcal/mol): -1829.929823129
Atomization enthalpy at 298.15 K (kcal/mol): -1840.598731147
Atomization free energy at 298.15 K (kcal/mol): -1690.566349319