Molecule SMILES: O=C1CC2OC3CC12C3
Rotational constants A, B, C (GHz): 3.39766, 1.58111, 1.33597
Dipole moment mu (Debye): 1.9032
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 962.4965
Zero-point vibrational energy (Hartree): 0.137402
Internal energy at 0 K (Hartree): -421.77485
Internal energy at 298.15 K (Hartree): -421.768258
Enthalpy at 298.15 K (Hartree): -421.767314
Free energy at 298.15 K (Hartree): -421.80565
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1704.3797049361
Atomization energy at 298.15 K (kcal/mol): -1715.3529548191
Atomization enthalpy at 298.15 K (kcal/mol): -1724.835870827
Atomization free energy at 298.15 K (kcal/mol): -1587.5670220591