Molecule SMILES: CC1=CC2OCC2(O)C1
Rotational constants A, B, C (GHz): 2.83494, 1.40626, 1.14737
Dipole moment mu (Debye): 0.9599
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1133.0087
Zero-point vibrational energy (Hartree): 0.158938
Internal energy at 0 K (Hartree): -423.022874
Internal energy at 298.15 K (Hartree): -423.014535
Enthalpy at 298.15 K (Hartree): -423.013591
Free energy at 298.15 K (Hartree): -423.055684
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1859.6743772381
Atomization energy at 298.15 K (kcal/mol): -1871.3284743861
Atomization enthalpy at 298.15 K (kcal/mol): -1881.9973824041
Atomization free energy at 298.15 K (kcal/mol): -1730.752025679