Molecule SMILES: CCC1CCCCC1O
Rotational constants A, B, C (GHz): 2.43651, 1.1998, 0.93713
Dipole moment mu (Debye): 1.5526
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1393.6873
Zero-point vibrational energy (Hartree): 0.230438
Internal energy at 0 K (Hartree): -389.520689
Internal energy at 298.15 K (Hartree): -389.510931
Enthalpy at 298.15 K (Hartree): -389.509987
Free energy at 298.15 K (Hartree): -389.554938
Heat capacity at 298.15 K (cal/mol K): 37.952
Atomization energy at 0 K (kcal/mol): -2307.7057630941
Atomization energy at 298.15 K (kcal/mol): -2323.8013689441
Atomization enthalpy at 298.15 K (kcal/mol): -2338.028252992
Atomization free energy at 298.15 K (kcal/mol): -2139.8295353421