Molecule SMILES: CCC1CCCC(O)C1
Rotational constants A, B, C (GHz): 2.85393, 0.97605, 0.77244
Dipole moment mu (Debye): 1.4106
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1565.9822
Zero-point vibrational energy (Hartree): 0.230281
Internal energy at 0 K (Hartree): -389.522702
Internal energy at 298.15 K (Hartree): -389.512931
Enthalpy at 298.15 K (Hartree): -389.511987
Free energy at 298.15 K (Hartree): -389.557059
Heat capacity at 298.15 K (cal/mol K): 37.992
Atomization energy at 0 K (kcal/mol): -2308.968938711
Atomization energy at 298.15 K (kcal/mol): -2325.0563869441
Atomization enthalpy at 298.15 K (kcal/mol): -2339.283270992
Atomization free energy at 298.15 K (kcal/mol): -2141.1604819311