Molecule SMILES: OCC1=CCC2CC1O2
Rotational constants A, B, C (GHz): 3.48711, 1.22068, 1.05458
Dipole moment mu (Debye): 1.8693
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1178.3506
Zero-point vibrational energy (Hartree): 0.160401
Internal energy at 0 K (Hartree): -423.004218
Internal energy at 298.15 K (Hartree): -422.996256
Enthalpy at 298.15 K (Hartree): -422.995312
Free energy at 298.15 K (Hartree): -423.036788
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1847.9675693341
Atomization energy at 298.15 K (kcal/mol): -1859.8582373751
Atomization enthalpy at 298.15 K (kcal/mol): -1870.527145393
Atomization free energy at 298.15 K (kcal/mol): -1718.8946156151