Molecule SMILES: OCC1CCC(=O)OC1
Rotational constants A, B, C (GHz): 3.94393, 0.95761, 0.80674
Dipole moment mu (Debye): 5.6806
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1388.182
Zero-point vibrational energy (Hartree): 0.15997
Internal energy at 0 K (Hartree): -460.202528
Internal energy at 298.15 K (Hartree): -460.19366
Enthalpy at 298.15 K (Hartree): -460.192716
Free energy at 298.15 K (Hartree): -460.236561
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1835.733026361
Atomization energy at 298.15 K (kcal/mol): -1847.0545437391
Atomization enthalpy at 298.15 K (kcal/mol): -1857.723451757
Atomization free energy at 298.15 K (kcal/mol): -1707.322094637