Molecule SMILES: OC1C2COC2CC1=O
Rotational constants A, B, C (GHz): 2.50517, 1.7645, 1.30939
Dipole moment mu (Debye): 2.7186
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 985.5459
Zero-point vibrational energy (Hartree): 0.136681
Internal energy at 0 K (Hartree): -458.969025
Internal energy at 298.15 K (Hartree): -458.96146
Enthalpy at 298.15 K (Hartree): -458.960516
Free energy at 298.15 K (Hartree): -459.001347
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1689.5504122481
Atomization energy at 298.15 K (kcal/mol): -1699.912468365
Atomization enthalpy at 298.15 K (kcal/mol): -1709.395384373
Atomization free energy at 298.15 K (kcal/mol): -1573.4367743971