Molecule SMILES: C1OC2CCC=CC1O2
Rotational constants A, B, C (GHz): 2.38955, 2.0254, 1.52313
Dipole moment mu (Debye): 1.0041
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 948.9393
Zero-point vibrational energy (Hartree): 0.162601
Internal energy at 0 K (Hartree): -423.038325
Internal energy at 298.15 K (Hartree): -423.031192
Enthalpy at 298.15 K (Hartree): -423.030248
Free energy at 298.15 K (Hartree): -423.069787
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1869.3700187971
Atomization energy at 298.15 K (kcal/mol): -1881.780891799
Atomization enthalpy at 298.15 K (kcal/mol): -1892.449799817
Atomization free energy at 298.15 K (kcal/mol): -1739.6017851061