Molecule SMILES: CC12OC3C1OC2C3=O
Rotational constants A, B, C (GHz): 3.09986, 1.70492, 1.52125
Dipole moment mu (Debye): 3.1167
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 900.3168
Zero-point vibrational energy (Hartree): 0.112052
Internal energy at 0 K (Hartree): -457.713422
Internal energy at 298.15 K (Hartree): -457.706537
Enthalpy at 298.15 K (Hartree): -457.705593
Free energy at 298.15 K (Hartree): -457.744527
Heat capacity at 298.15 K (cal/mol K): 27.167
Atomization energy at 0 K (kcal/mol): -1529.4998492351
Atomization energy at 298.15 K (kcal/mol): -1538.511505984
Atomization enthalpy at 298.15 K (kcal/mol): -1546.808429982
Atomization free energy at 298.15 K (kcal/mol): -1425.993494703