Molecule SMILES: OCC(O)C1CCC1O
Rotational constants A, B, C (GHz): 2.28421, 1.21698, 0.9299
Dipole moment mu (Debye): 1.5287
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1323.0391
Zero-point vibrational energy (Hartree): 0.18077
Internal energy at 0 K (Hartree): -461.33265
Internal energy at 298.15 K (Hartree): -461.322447
Enthalpy at 298.15 K (Hartree): -461.321503
Free energy at 298.15 K (Hartree): -461.367934
Heat capacity at 298.15 K (cal/mol K): 37.521
Atomization energy at 0 K (kcal/mol): -1917.0431325451
Atomization energy at 298.15 K (kcal/mol): -1929.304030896
Atomization enthalpy at 298.15 K (kcal/mol): -1941.158930924
Atomization free energy at 298.15 K (kcal/mol): -1776.046252808