Molecule SMILES: CC1CC2(CO2)C2OC12
Rotational constants A, B, C (GHz): 3.23068, 1.35521, 1.12645
Dipole moment mu (Debye): 3.1981
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1129.7874
Zero-point vibrational energy (Hartree): 0.159295
Internal energy at 0 K (Hartree): -423.000922
Internal energy at 298.15 K (Hartree): -422.993006
Enthalpy at 298.15 K (Hartree): -422.992061
Free energy at 298.15 K (Hartree): -423.033236
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1845.8992996701
Atomization energy at 298.15 K (kcal/mol): -1857.818833125
Atomization enthalpy at 298.15 K (kcal/mol): -1868.487113634
Atomization free energy at 298.15 K (kcal/mol): -1716.665703647