Molecule SMILES: OCC1CCC1OC=O
Rotational constants A, B, C (GHz): 2.75084, 0.94753, 0.75816
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1482.0598
Zero-point vibrational energy (Hartree): 0.157885
Internal energy at 0 K (Hartree): -460.166213
Internal energy at 298.15 K (Hartree): -460.156732
Enthalpy at 298.15 K (Hartree): -460.155788
Free energy at 298.15 K (Hartree): -460.201692
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1812.9450370261
Atomization energy at 298.15 K (kcal/mol): -1823.8818913871
Atomization enthalpy at 298.15 K (kcal/mol): -1834.550799405
Atomization free energy at 298.15 K (kcal/mol): -1685.4414833161