Molecule SMILES: O=CC12C3CCC1OC23
Rotational constants A, B, C (GHz): 2.94428, 1.44888, 1.40952
Dipole moment mu (Debye): 2.9052
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 998.2629
Zero-point vibrational energy (Hartree): 0.136954
Internal energy at 0 K (Hartree): -421.807082
Internal energy at 298.15 K (Hartree): -421.799905
Enthalpy at 298.15 K (Hartree): -421.798961
Free energy at 298.15 K (Hartree): -421.838919
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1724.6055750241
Atomization energy at 298.15 K (kcal/mol): -1735.2117321421
Atomization enthalpy at 298.15 K (kcal/mol): -1744.69464815
Atomization free energy at 298.15 K (kcal/mol): -1608.44361898