Molecule SMILES: OCC1C(O)CCC1O
Rotational constants A, B, C (GHz): 2.36861, 1.37881, 1.1718
Dipole moment mu (Debye): 3.3146
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1160.3027
Zero-point vibrational energy (Hartree): 0.183829
Internal energy at 0 K (Hartree): -461.367083
Internal energy at 298.15 K (Hartree): -461.357944
Enthalpy at 298.15 K (Hartree): -461.357
Free energy at 298.15 K (Hartree): -461.401015
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1938.6501499421
Atomization energy at 298.15 K (kcal/mol): -1951.578717869
Atomization enthalpy at 298.15 K (kcal/mol): -1963.4336178971
Atomization free energy at 298.15 K (kcal/mol): -1796.804878037