Molecule SMILES: CC1(C)COC1CO
Rotational constants A, B, C (GHz): 3.30813, 1.45711, 1.28999
Dipole moment mu (Debye): 2.7007
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1050.5709
Zero-point vibrational energy (Hartree): 0.175795
Internal energy at 0 K (Hartree): -386.123187
Internal energy at 298.15 K (Hartree): -386.114201
Enthalpy at 298.15 K (Hartree): -386.113257
Free energy at 298.15 K (Hartree): -386.156619
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1826.127118589
Atomization energy at 298.15 K (kcal/mol): -1838.263142649
Atomization enthalpy at 298.15 K (kcal/mol): -1849.525674181
Atomization free energy at 298.15 K (kcal/mol): -1693.351234261