Molecule SMILES: CC1OCC2(CO2)C1C
Rotational constants A, B, C (GHz): 2.91486, 1.34935, 1.10429
Dipole moment mu (Debye): 2.0358
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1180.2771
Zero-point vibrational energy (Hartree): 0.181888
Internal energy at 0 K (Hartree): -424.216319
Internal energy at 298.15 K (Hartree): -424.207343
Enthalpy at 298.15 K (Hartree): -424.206398
Free energy at 298.15 K (Hartree): -424.250038
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1980.7202358291
Atomization energy at 298.15 K (kcal/mol): -1993.7517152321
Atomization enthalpy at 298.15 K (kcal/mol): -2005.605987751
Atomization free energy at 298.15 K (kcal/mol): -1838.9973281791