Molecule SMILES: CCC1CCC(C)CO1
Rotational constants A, B, C (GHz): 3.07333, 1.02972, 0.91299
Dipole moment mu (Debye): 1.1542
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1450.2498
Zero-point vibrational energy (Hartree): 0.229957
Internal energy at 0 K (Hartree): -389.518543
Internal energy at 298.15 K (Hartree): -389.508827
Enthalpy at 298.15 K (Hartree): -389.507883
Free energy at 298.15 K (Hartree): -389.552828
Heat capacity at 298.15 K (cal/mol K): 37.524
Atomization energy at 0 K (kcal/mol): -2306.3591287801
Atomization energy at 298.15 K (kcal/mol): -2322.4810900081
Atomization enthalpy at 298.15 K (kcal/mol): -2336.707974056
Atomization free energy at 298.15 K (kcal/mol): -2138.505491352