Molecule SMILES: O=CCC1C2COCC12
Rotational constants A, B, C (GHz): 3.45041, 0.99929, 0.96932
Dipole moment mu (Debye): 3.4263
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1284.1269
Zero-point vibrational energy (Hartree): 0.159706
Internal energy at 0 K (Hartree): -423.02294
Internal energy at 298.15 K (Hartree): -423.014643
Enthalpy at 298.15 K (Hartree): -423.013699
Free energy at 298.15 K (Hartree): -423.056801
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1859.7157928321
Atomization energy at 298.15 K (kcal/mol): -1871.396245358
Atomization enthalpy at 298.15 K (kcal/mol): -1882.065153376
Atomization free energy at 298.15 K (kcal/mol): -1731.452953232