Molecule SMILES: OC12CC3(C1)OCCC23
Rotational constants A, B, C (GHz): 3.41636, 1.47228, 1.26108
Dipole moment mu (Debye): 0.8943
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1034.6953
Zero-point vibrational energy (Hartree): 0.160507
Internal energy at 0 K (Hartree): -422.953075
Internal energy at 298.15 K (Hartree): -422.945604
Enthalpy at 298.15 K (Hartree): -422.94466
Free energy at 298.15 K (Hartree): -422.984897
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1815.8748765471
Atomization energy at 298.15 K (kcal/mol): -1828.073651507
Atomization enthalpy at 298.15 K (kcal/mol): -1838.742559525
Atomization free energy at 298.15 K (kcal/mol): -1686.332546096