Molecule SMILES: OC1CC2OC2C(O)C1
Rotational constants A, B, C (GHz): 2.47669, 1.46782, 1.03127
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1156.5647
Zero-point vibrational energy (Hartree): 0.160063
Internal energy at 0 K (Hartree): -460.152763
Internal energy at 298.15 K (Hartree): -460.144469
Enthalpy at 298.15 K (Hartree): -460.143524
Free energy at 298.15 K (Hartree): -460.185429
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1804.5050409761
Atomization energy at 298.15 K (kcal/mol): -1816.1867485201
Atomization enthalpy at 298.15 K (kcal/mol): -1826.8550290291
Atomization free energy at 298.15 K (kcal/mol): -1675.236304449