Molecule SMILES: CC1CCCCC1O
Rotational constants A, B, C (GHz): 2.73389, 1.91786, 1.38704
Dipole moment mu (Debye): 1.6231
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1001.5931
Zero-point vibrational energy (Hartree): 0.202174
Internal energy at 0 K (Hartree): -350.233783
Internal energy at 298.15 K (Hartree): -350.225464
Enthalpy at 298.15 K (Hartree): -350.22452
Free energy at 298.15 K (Hartree): -350.265782
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -2031.8603368021
Atomization energy at 298.15 K (kcal/mol): -2046.1926423621
Atomization enthalpy at 298.15 K (kcal/mol): -2058.641165904
Atomization free energy at 298.15 K (kcal/mol): -1885.0702939771