Molecule SMILES: CC1(C)OCC1CO
Rotational constants A, B, C (GHz): 3.24151, 1.41113, 1.27435
Dipole moment mu (Debye): 2.3791
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1066.5314
Zero-point vibrational energy (Hartree): 0.174877
Internal energy at 0 K (Hartree): -386.124473
Internal energy at 298.15 K (Hartree): -386.115098
Enthalpy at 298.15 K (Hartree): -386.114154
Free energy at 298.15 K (Hartree): -386.158921
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1826.9340951631
Atomization energy at 298.15 K (kcal/mol): -1838.826018222
Atomization enthalpy at 298.15 K (kcal/mol): -1850.088549754
Atomization free energy at 298.15 K (kcal/mol): -1694.795759979