Molecule SMILES: COCC12CC1(O)CO2
Rotational constants A, B, C (GHz): 2.90865, 1.21047, 1.03195
Dipole moment mu (Debye): 2.5239
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1230.9852
Zero-point vibrational energy (Hartree): 0.156957
Internal energy at 0 K (Hartree): -460.094765
Internal energy at 298.15 K (Hartree): -460.085439
Enthalpy at 298.15 K (Hartree): -460.084495
Free energy at 298.15 K (Hartree): -460.129208
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -1768.1107739941
Atomization energy at 298.15 K (kcal/mol): -1779.14489225
Atomization enthalpy at 298.15 K (kcal/mol): -1789.813800268
Atomization free energy at 298.15 K (kcal/mol): -1639.95712096