Molecule SMILES: O=C1CC2COCC1O2
Rotational constants A, B, C (GHz): 2.60757, 1.80114, 1.5731
Dipole moment mu (Debye): 2.3546
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 914.7265
Zero-point vibrational energy (Hartree): 0.138129
Internal energy at 0 K (Hartree): -458.985304
Internal energy at 298.15 K (Hartree): -458.978458
Enthalpy at 298.15 K (Hartree): -458.977513
Free energy at 298.15 K (Hartree): -459.016496
Heat capacity at 298.15 K (cal/mol K): 27.422
Atomization energy at 0 K (kcal/mol): -1699.7656312591
Atomization energy at 298.15 K (kcal/mol): -1710.5788663471
Atomization enthalpy at 298.15 K (kcal/mol): -1720.061154846
Atomization free energy at 298.15 K (kcal/mol): -1582.942908238