Molecule SMILES: CC1(O)C2COC1CO2
Rotational constants A, B, C (GHz): 2.34394, 2.01812, 1.58225
Dipole moment mu (Debye): 0.5376
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 931.6338
Zero-point vibrational energy (Hartree): 0.160545
Internal energy at 0 K (Hartree): -460.160238
Internal energy at 298.15 K (Hartree): -460.152626
Enthalpy at 298.15 K (Hartree): -460.151682
Free energy at 298.15 K (Hartree): -460.191666
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1809.1956707511
Atomization energy at 298.15 K (kcal/mol): -1821.3053394331
Atomization enthalpy at 298.15 K (kcal/mol): -1831.974247451
Atomization free energy at 298.15 K (kcal/mol): -1679.150078082