Molecule SMILES: O=C1C2CCOCC1O2
Rotational constants A, B, C (GHz): 2.35084, 1.804, 1.58161
Dipole moment mu (Debye): 1.9969
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 935.4187
Zero-point vibrational energy (Hartree): 0.137248
Internal energy at 0 K (Hartree): -458.959285
Internal energy at 298.15 K (Hartree): -458.952123
Enthalpy at 298.15 K (Hartree): -458.951179
Free energy at 298.15 K (Hartree): -458.990743
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1683.4384745881
Atomization energy at 298.15 K (kcal/mol): -1694.053416832
Atomization enthalpy at 298.15 K (kcal/mol): -1703.53633284
Atomization free energy at 298.15 K (kcal/mol): -1566.782668961