Molecule SMILES: CC12OC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.80986, 2.43619, 1.98258
Dipole moment mu (Debye): 1.7314
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 770.6959
Zero-point vibrational energy (Hartree): 0.129472
Internal energy at 0 K (Hartree): -383.692325
Internal energy at 298.15 K (Hartree): -383.685075
Enthalpy at 298.15 K (Hartree): -383.684131
Free energy at 298.15 K (Hartree): -383.723281
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1556.442575659
Atomization energy at 298.15 K (kcal/mol): -1566.113744367
Atomization enthalpy at 298.15 K (kcal/mol): -1575.004291879
Atomization free energy at 298.15 K (kcal/mol): -1448.854902591