Molecule SMILES: CC12OCC1=CCC2O
Rotational constants A, B, C (GHz): 2.46271, 1.736, 1.27689
Dipole moment mu (Debye): 2.2124
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1040.7916
Zero-point vibrational energy (Hartree): 0.15861
Internal energy at 0 K (Hartree): -422.992453
Internal energy at 298.15 K (Hartree): -422.984022
Enthalpy at 298.15 K (Hartree): -422.983078
Free energy at 298.15 K (Hartree): -423.024907
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1840.5849259491
Atomization energy at 298.15 K (kcal/mol): -1852.181292269
Atomization enthalpy at 298.15 K (kcal/mol): -1862.850200287
Atomization free energy at 298.15 K (kcal/mol): -1711.4391811861