Molecule SMILES: CC1CC(O1)C1CCC1
Rotational constants A, B, C (GHz): 4.97889, 0.82577, 0.75255
Dipole moment mu (Debye): 1.5073
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1600.9156
Zero-point vibrational energy (Hartree): 0.205989
Internal energy at 0 K (Hartree): -388.271671
Internal energy at 298.15 K (Hartree): -388.262405
Enthalpy at 298.15 K (Hartree): -388.261461
Free energy at 298.15 K (Hartree): -388.306705
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -2151.7873468461
Atomization energy at 298.15 K (kcal/mol): -2166.4145816361
Atomization enthalpy at 298.15 K (kcal/mol): -2179.455473674
Atomization free energy at 298.15 K (kcal/mol): -1997.7746754311