Molecule SMILES: OC1C(O)C2=CCOC12
Rotational constants A, B, C (GHz): 2.90949, 1.5924, 1.31101
Dipole moment mu (Debye): 1.8087
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 990.6911
Zero-point vibrational energy (Hartree): 0.136698
Internal energy at 0 K (Hartree): -458.922023
Internal energy at 298.15 K (Hartree): -458.914454
Enthalpy at 298.15 K (Hartree): -458.91351
Free energy at 298.15 K (Hartree): -458.953875
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1660.0562342301
Atomization energy at 298.15 K (kcal/mol): -1670.415780311
Atomization enthalpy at 298.15 K (kcal/mol): -1679.898696319
Atomization free energy at 298.15 K (kcal/mol): -1543.647667149