Molecule SMILES: CC1OCC1C(=O)CO
Rotational constants A, B, C (GHz): 3.15783, 1.01954, 0.93062
Dipole moment mu (Debye): 2.3991
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1319.5296
Zero-point vibrational energy (Hartree): 0.157279
Internal energy at 0 K (Hartree): -460.157395
Internal energy at 298.15 K (Hartree): -460.147906
Enthalpy at 298.15 K (Hartree): -460.146962
Free energy at 298.15 K (Hartree): -460.192844
Heat capacity at 298.15 K (cal/mol K): 33.837
Atomization energy at 0 K (kcal/mol): -1807.4116626641
Atomization energy at 298.15 K (kcal/mol): -1818.3434969531
Atomization enthalpy at 298.15 K (kcal/mol): -1829.012404971
Atomization free energy at 298.15 K (kcal/mol): -1679.889283684