Molecule SMILES: OC1COCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.7716, 1.32628, 1.01222
Dipole moment mu (Debye): 2.0968
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1183.417
Zero-point vibrational energy (Hartree): 0.159792
Internal energy at 0 K (Hartree): -460.140836
Internal energy at 298.15 K (Hartree): -460.132653
Enthalpy at 298.15 K (Hartree): -460.131709
Free energy at 298.15 K (Hartree): -460.173405
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1797.0207411331
Atomization energy at 298.15 K (kcal/mol): -1808.772102176
Atomization enthalpy at 298.15 K (kcal/mol): -1819.441010194
Atomization free energy at 298.15 K (kcal/mol): -1667.691136233