Molecule SMILES: OCCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.07974, 0.99588, 0.94695
Dipole moment mu (Debye): 1.9473
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1292.6804
Zero-point vibrational energy (Hartree): 0.15902
Internal energy at 0 K (Hartree): -422.971456
Internal energy at 298.15 K (Hartree): -422.963181
Enthalpy at 298.15 K (Hartree): -422.962237
Free energy at 298.15 K (Hartree): -423.004713
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1827.4091194761
Atomization energy at 298.15 K (kcal/mol): -1839.1033772001
Atomization enthalpy at 298.15 K (kcal/mol): -1849.772285218
Atomization free energy at 298.15 K (kcal/mol): -1698.76726444