Molecule SMILES: CC1COCOCC1C
Rotational constants A, B, C (GHz): 2.2544, 1.47458, 1.03262
Dipole moment mu (Debye): 1.8593
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1249.342
Zero-point vibrational energy (Hartree): 0.207165
Internal energy at 0 K (Hartree): -425.42782
Internal energy at 298.15 K (Hartree): -425.418737
Enthalpy at 298.15 K (Hartree): -425.417793
Free energy at 298.15 K (Hartree): -425.461261
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -2113.0963969241
Atomization energy at 298.15 K (kcal/mol): -2127.837838352
Atomization enthalpy at 298.15 K (kcal/mol): -2140.87873039
Atomization free energy at 298.15 K (kcal/mol): -1957.82808