Molecule SMILES: CC1=CCC(O)C2OC12
Rotational constants A, B, C (GHz): 3.2692, 1.303, 1.03676
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1181.6645
Zero-point vibrational energy (Hartree): 0.159394
Internal energy at 0 K (Hartree): -423.023807
Internal energy at 298.15 K (Hartree): -423.015393
Enthalpy at 298.15 K (Hartree): -423.014449
Free energy at 298.15 K (Hartree): -423.056555
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1860.259843135
Atomization energy at 298.15 K (kcal/mol): -1871.8668771081
Atomization enthalpy at 298.15 K (kcal/mol): -1882.5357851261
Atomization free energy at 298.15 K (kcal/mol): -1731.2985860181