Molecule SMILES: C1CCCC(CC1)O
Rotational constants A, B, C (GHz): 2.85505, 1.72938, 1.18993
Dipole moment mu (Debye): 1.4605
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1071.3718
Zero-point vibrational energy (Hartree): 0.202835
Internal energy at 0 K (Hartree): -350.221917
Internal energy at 298.15 K (Hartree): -350.21366
Enthalpy at 298.15 K (Hartree): -350.212716
Free energy at 298.15 K (Hartree): -350.254312
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -2024.4143150081
Atomization energy at 298.15 K (kcal/mol): -2038.785526126
Atomization enthalpy at 298.15 K (kcal/mol): -2051.234049668
Atomization free energy at 298.15 K (kcal/mol): -1877.8727657471