Molecule SMILES: OCC1=CC(OC1)C=O
Rotational constants A, B, C (GHz): 3.28682, 1.00253, 0.88608
Dipole moment mu (Debye): 4.0202
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1323.3659
Zero-point vibrational energy (Hartree): 0.133809
Internal energy at 0 K (Hartree): -458.958381
Internal energy at 298.15 K (Hartree): -458.949297
Enthalpy at 298.15 K (Hartree): -458.948353
Free energy at 298.15 K (Hartree): -458.993217
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1682.8712064521
Atomization energy at 298.15 K (kcal/mol): -1692.280076398
Atomization enthalpy at 298.15 K (kcal/mol): -1701.762992406
Atomization free energy at 298.15 K (kcal/mol): -1568.335126227