Molecule SMILES: CCC12COC1C2CO
Rotational constants A, B, C (GHz): 2.42021, 1.16994, 0.93734
Dipole moment mu (Debye): 2.2528
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1344.4663
Zero-point vibrational energy (Hartree): 0.18151
Internal energy at 0 K (Hartree): -424.177376
Internal energy at 298.15 K (Hartree): -424.1678
Enthalpy at 298.15 K (Hartree): -424.166855
Free energy at 298.15 K (Hartree): -424.212382
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -1956.2831528421
Atomization energy at 298.15 K (kcal/mol): -1968.938126845
Atomization enthalpy at 298.15 K (kcal/mol): -1980.792399364
Atomization free energy at 298.15 K (kcal/mol): -1815.367849275