Molecule SMILES: CCC1CC1CCO
Rotational constants A, B, C (GHz): 4.67855, 0.8289, 0.76386
Dipole moment mu (Debye): 1.2928
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1559.5252
Zero-point vibrational energy (Hartree): 0.199295
Internal energy at 0 K (Hartree): -350.191939
Internal energy at 298.15 K (Hartree): -350.182116
Enthalpy at 298.15 K (Hartree): -350.181172
Free energy at 298.15 K (Hartree): -350.227162
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -2005.602850206
Atomization energy at 298.15 K (kcal/mol): -2018.9913822301
Atomization enthalpy at 298.15 K (kcal/mol): -2031.439905772
Atomization free energy at 298.15 K (kcal/mol): -1860.8358963971