Molecule SMILES: OCCC(O)CC1CC1
Rotational constants A, B, C (GHz): 5.15756, 0.60175, 0.56489
Dipole moment mu (Debye): 0.1388
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1993.544
Zero-point vibrational energy (Hartree): 0.203799
Internal energy at 0 K (Hartree): -425.405121
Internal energy at 298.15 K (Hartree): -425.394236
Enthalpy at 298.15 K (Hartree): -425.393291
Free energy at 298.15 K (Hartree): -425.442197
Heat capacity at 298.15 K (cal/mol K): 39.077
Atomization energy at 0 K (kcal/mol): -2098.8525701331
Atomization energy at 298.15 K (kcal/mol): -2112.463240343
Atomization enthalpy at 298.15 K (kcal/mol): -2125.503504872
Atomization free energy at 298.15 K (kcal/mol): -1945.865248424