Molecule SMILES: CC1OC(C)C1CO
Rotational constants A, B, C (GHz): 2.59958, 1.79098, 1.2386
Dipole moment mu (Debye): 2.104
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1043.6914
Zero-point vibrational energy (Hartree): 0.175585
Internal energy at 0 K (Hartree): -386.124387
Internal energy at 298.15 K (Hartree): -386.115174
Enthalpy at 298.15 K (Hartree): -386.11423
Free energy at 298.15 K (Hartree): -386.158438
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -1826.8801293891
Atomization energy at 298.15 K (kcal/mol): -1838.873708906
Atomization enthalpy at 298.15 K (kcal/mol): -1850.136240438
Atomization free energy at 298.15 K (kcal/mol): -1694.492673132