Molecule SMILES: C1CCC(C1)CCO
Rotational constants A, B, C (GHz): 5.33911, 0.93804, 0.84226
Dipole moment mu (Debye): 1.3794
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1400.8451
Zero-point vibrational energy (Hartree): 0.201616
Internal energy at 0 K (Hartree): -350.21991
Internal energy at 298.15 K (Hartree): -350.210874
Enthalpy at 298.15 K (Hartree): -350.20993
Free energy at 298.15 K (Hartree): -350.254709
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -2023.1549044451
Atomization energy at 298.15 K (kcal/mol): -2037.037286052
Atomization enthalpy at 298.15 K (kcal/mol): -2049.485809594
Atomization free energy at 298.15 K (kcal/mol): -1878.12188682