Molecule SMILES: OCC12CC(CO1)C=C2
Rotational constants A, B, C (GHz): 3.20207, 1.45072, 1.34731
Dipole moment mu (Debye): 2.4376
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1026.2371
Zero-point vibrational energy (Hartree): 0.161276
Internal energy at 0 K (Hartree): -423.020893
Internal energy at 298.15 K (Hartree): -423.01345
Enthalpy at 298.15 K (Hartree): -423.012506
Free energy at 298.15 K (Hartree): -423.052524
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1858.4312819091
Atomization energy at 298.15 K (kcal/mol): -1870.6476271211
Atomization enthalpy at 298.15 K (kcal/mol): -1881.316535139
Atomization free energy at 298.15 K (kcal/mol): -1728.769097239