Molecule SMILES: CCC1CCC1CCO
Rotational constants A, B, C (GHz): 2.84313, 0.78177, 0.65826
Dipole moment mu (Debye): 1.3082
Isotropic polarizability alpha (Bohr^3): 89.52
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1799.9866
Zero-point vibrational energy (Hartree): 0.228377
Internal energy at 0 K (Hartree): -389.481419
Internal energy at 298.15 K (Hartree): -389.470727
Enthalpy at 298.15 K (Hartree): -389.469783
Free energy at 298.15 K (Hartree): -389.517684
Heat capacity at 298.15 K (cal/mol K): 39.171
Atomization energy at 0 K (kcal/mol): -2283.0634846641
Atomization energy at 298.15 K (kcal/mol): -2298.5729971081
Atomization enthalpy at 298.15 K (kcal/mol): -2312.799881156
Atomization free energy at 298.15 K (kcal/mol): -2116.452315056