Molecule SMILES: CCC1OC2(CC)CC12
Rotational constants A, B, C (GHz): 3.32128, 0.98795, 0.86532
Dipole moment mu (Debye): 1.394
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1479.3533
Zero-point vibrational energy (Hartree): 0.204346
Internal energy at 0 K (Hartree): -388.265753
Internal energy at 298.15 K (Hartree): -388.255923
Enthalpy at 298.15 K (Hartree): -388.254978
Free energy at 298.15 K (Hartree): -388.300622
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -2148.0737485841
Atomization energy at 298.15 K (kcal/mol): -2162.347068298
Atomization enthalpy at 298.15 K (kcal/mol): -2175.387332827
Atomization free energy at 298.15 K (kcal/mol): -1993.957538184