Molecule SMILES: CCC1(CO)OCC1C
Rotational constants A, B, C (GHz): 1.94464, 1.51854, 1.05254
Dipole moment mu (Debye): 2.4221
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1266.7964
Zero-point vibrational energy (Hartree): 0.204526
Internal energy at 0 K (Hartree): -425.414094
Internal energy at 298.15 K (Hartree): -425.403844
Enthalpy at 298.15 K (Hartree): -425.402899
Free energy at 298.15 K (Hartree): -425.449322
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -2104.48320839
Atomization energy at 298.15 K (kcal/mol): -2118.492346815
Atomization enthalpy at 298.15 K (kcal/mol): -2131.532611344
Atomization free energy at 298.15 K (kcal/mol): -1950.336250049