Molecule SMILES: C1OC2CCC3CC12O3
Rotational constants A, B, C (GHz): 2.87279, 1.8742, 1.42889
Dipole moment mu (Debye): 1.6983
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 948.6123
Zero-point vibrational energy (Hartree): 0.161908
Internal energy at 0 K (Hartree): -422.980139
Internal energy at 298.15 K (Hartree): -422.973428
Enthalpy at 298.15 K (Hartree): -422.972483
Free energy at 298.15 K (Hartree): -423.010829
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1832.8577801231
Atomization energy at 298.15 K (kcal/mol): -1845.5334619231
Atomization enthalpy at 298.15 K (kcal/mol): -1856.201742432
Atomization free energy at 298.15 K (kcal/mol): -1702.605109484