Molecule SMILES: CC12OC1C(CO)C=C2
Rotational constants A, B, C (GHz): 4.19035, 1.08066, 0.9528
Dipole moment mu (Debye): 0.6408
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1267.2723
Zero-point vibrational energy (Hartree): 0.158289
Internal energy at 0 K (Hartree): -423.012737
Internal energy at 298.15 K (Hartree): -423.00394
Enthalpy at 298.15 K (Hartree): -423.002996
Free energy at 298.15 K (Hartree): -423.046062
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1853.3133185051
Atomization energy at 298.15 K (kcal/mol): -1864.6800165311
Atomization enthalpy at 298.15 K (kcal/mol): -1875.348924549
Atomization free energy at 298.15 K (kcal/mol): -1724.7141340811