Molecule SMILES: C1OC1C1C2CCC12
Rotational constants A, B, C (GHz): 4.82343, 1.35276, 1.32533
Dipole moment mu (Debye): 1.9614
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 998.6737
Zero-point vibrational energy (Hartree): 0.154767
Internal energy at 0 K (Hartree): -347.74455
Internal energy at 298.15 K (Hartree): -347.737444
Enthalpy at 298.15 K (Hartree): -347.7365
Free energy at 298.15 K (Hartree): -347.776347
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1725.547466033
Atomization energy at 298.15 K (kcal/mol): -1737.086729034
Atomization enthalpy at 298.15 K (kcal/mol): -1747.163268556
Atomization free energy at 298.15 K (kcal/mol): -1605.372589934