Molecule SMILES: CCC1CC(O)CCO1
Rotational constants A, B, C (GHz): 3.13775, 1.00691, 0.8071
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1481.9386
Zero-point vibrational energy (Hartree): 0.206299
Internal energy at 0 K (Hartree): -425.445148
Internal energy at 298.15 K (Hartree): -425.435655
Enthalpy at 298.15 K (Hartree): -425.43471
Free energy at 298.15 K (Hartree): -425.479204
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -2123.9698728761
Atomization energy at 298.15 K (kcal/mol): -2138.4540356141
Atomization enthalpy at 298.15 K (kcal/mol): -2151.494300143
Atomization free energy at 298.15 K (kcal/mol): -1969.087473987