Molecule SMILES: CCC1OC2C(C)C2O1
Rotational constants A, B, C (GHz): 3.22667, 1.12907, 1.09064
Dipole moment mu (Debye): 0.7847
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1260.714
Zero-point vibrational energy (Hartree): 0.181762
Internal energy at 0 K (Hartree): -424.215325
Internal energy at 298.15 K (Hartree): -424.206202
Enthalpy at 298.15 K (Hartree): -424.205258
Free energy at 298.15 K (Hartree): -424.249478
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1980.0964918831
Atomization energy at 298.15 K (kcal/mol): -1993.0357274631
Atomization enthalpy at 298.15 K (kcal/mol): -2004.890627491
Atomization free energy at 298.15 K (kcal/mol): -1838.645923139