Molecule SMILES: CC(O)C1OCC11CC1
Rotational constants A, B, C (GHz): 2.47891, 1.37955, 0.99632
Dipole moment mu (Debye): 0.9342
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1250.4235
Zero-point vibrational energy (Hartree): 0.180935
Internal energy at 0 K (Hartree): -424.191149
Internal energy at 298.15 K (Hartree): -424.181667
Enthalpy at 298.15 K (Hartree): -424.180723
Free energy at 298.15 K (Hartree): -424.225449
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -1964.9258342991
Atomization energy at 298.15 K (kcal/mol): -1977.6397941481
Atomization enthalpy at 298.15 K (kcal/mol): -1989.494694176
Atomization free energy at 298.15 K (kcal/mol): -1823.5675093781