Molecule SMILES: OC1C2OCC2=CC1=O
Rotational constants A, B, C (GHz): 3.23931, 1.53498, 1.17829
Dipole moment mu (Debye): 2.3192
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1003.9346
Zero-point vibrational energy (Hartree): 0.11272
Internal energy at 0 K (Hartree): -457.731164
Internal energy at 298.15 K (Hartree): -457.723717
Enthalpy at 298.15 K (Hartree): -457.722773
Free energy at 298.15 K (Hartree): -457.763351
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1540.6331139131
Atomization energy at 298.15 K (kcal/mol): -1549.2921106041
Atomization enthalpy at 298.15 K (kcal/mol): -1557.589034602
Atomization free energy at 298.15 K (kcal/mol): -1437.805724119