Molecule SMILES: CC1=CCC2OCC1O2
Rotational constants A, B, C (GHz): 2.74539, 1.71839, 1.37611
Dipole moment mu (Debye): 1.5145
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1008.2991
Zero-point vibrational energy (Hartree): 0.161303
Internal energy at 0 K (Hartree): -423.046534
Internal energy at 298.15 K (Hartree): -423.039053
Enthalpy at 298.15 K (Hartree): -423.038109
Free energy at 298.15 K (Hartree): -423.07825
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1874.5212401781
Atomization energy at 298.15 K (kcal/mol): -1886.7137400481
Atomization enthalpy at 298.15 K (kcal/mol): -1897.3826480661
Atomization free energy at 298.15 K (kcal/mol): -1744.9123937731