Molecule SMILES: C1CCC(C1)CCCO
Rotational constants A, B, C (GHz): 4.75536, 0.59836, 0.55371
Dipole moment mu (Debye): 1.2867
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 2055.1423
Zero-point vibrational energy (Hartree): 0.229872
Internal energy at 0 K (Hartree): -389.508503
Internal energy at 298.15 K (Hartree): -389.498034
Enthalpy at 298.15 K (Hartree): -389.49709
Free energy at 298.15 K (Hartree): -389.546168
Heat capacity at 298.15 K (cal/mol K): 37.659
Atomization energy at 0 K (kcal/mol): -2300.0589384201
Atomization energy at 298.15 K (kcal/mol): -2315.7083853711
Atomization enthalpy at 298.15 K (kcal/mol): -2329.935269419
Atomization free energy at 298.15 K (kcal/mol): -2134.326281412