Molecule SMILES: CC1(O)COC1(C)C
Rotational constants A, B, C (GHz): 2.53384, 1.91037, 1.84076
Dipole moment mu (Debye): 2.3051
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 908.6184
Zero-point vibrational energy (Hartree): 0.17386
Internal energy at 0 K (Hartree): -386.133947
Internal energy at 298.15 K (Hartree): -386.124652
Enthalpy at 298.15 K (Hartree): -386.123707
Free energy at 298.15 K (Hartree): -386.16694
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1832.879115429
Atomization energy at 298.15 K (kcal/mol): -1844.821239208
Atomization enthalpy at 298.15 K (kcal/mol): -1856.083143231
Atomization free energy at 298.15 K (kcal/mol): -1699.82775465