Molecule SMILES: CCC1CC11CCCO1
Rotational constants A, B, C (GHz): 3.65591, 0.93935, 0.88363
Dipole moment mu (Debye): 1.4167
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1464.426
Zero-point vibrational energy (Hartree): 0.206035
Internal energy at 0 K (Hartree): -388.290843
Internal energy at 298.15 K (Hartree): -388.281454
Enthalpy at 298.15 K (Hartree): -388.280509
Free energy at 298.15 K (Hartree): -388.326281
Heat capacity at 298.15 K (cal/mol K): 35.345
Atomization energy at 0 K (kcal/mol): -2163.8179493941
Atomization energy at 298.15 K (kcal/mol): -2178.3680005771
Atomization enthalpy at 298.15 K (kcal/mol): -2191.408265106
Atomization free energy at 298.15 K (kcal/mol): -2010.0587916151