Molecule SMILES: COC(CO)C1CC1
Rotational constants A, B, C (GHz): 2.48193, 1.7613, 1.26242
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1053.8505
Zero-point vibrational energy (Hartree): 0.175897
Internal energy at 0 K (Hartree): -386.108521
Internal energy at 298.15 K (Hartree): -386.099301
Enthalpy at 298.15 K (Hartree): -386.098357
Free energy at 298.15 K (Hartree): -386.142747
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1816.924071595
Atomization energy at 298.15 K (kcal/mol): -1828.913258549
Atomization enthalpy at 298.15 K (kcal/mol): -1840.175790081
Atomization free energy at 298.15 K (kcal/mol): -1684.646429413