Molecule SMILES: OC1CC23CC12CCC3
Rotational constants A, B, C (GHz): 3.22991, 1.41794, 1.25396
Dipole moment mu (Debye): 1.4986
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1089.4921
Zero-point vibrational energy (Hartree): 0.184602
Internal energy at 0 K (Hartree): -387.065618
Internal energy at 298.15 K (Hartree): -387.057774
Enthalpy at 298.15 K (Hartree): -387.056829
Free energy at 298.15 K (Hartree): -387.097443
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -2022.829854783
Atomization energy at 298.15 K (kcal/mol): -2036.572301883
Atomization enthalpy at 298.15 K (kcal/mol): -2048.426574402
Atomization free energy at 298.15 K (kcal/mol): -1880.1744687591