Molecule SMILES: OCCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.39241, 0.92784, 0.84469
Dipole moment mu (Debye): 1.5726
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1379.5915
Zero-point vibrational energy (Hartree): 0.158897
Internal energy at 0 K (Hartree): -423.010026
Internal energy at 298.15 K (Hartree): -423.001449
Enthalpy at 298.15 K (Hartree): -423.000505
Free energy at 298.15 K (Hartree): -423.04367
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1851.6121416061
Atomization energy at 298.15 K (kcal/mol): -1863.116891612
Atomization enthalpy at 298.15 K (kcal/mol): -1873.78579963
Atomization free energy at 298.15 K (kcal/mol): -1723.2131325531