Molecule SMILES: CC12CCCCC1O2
Rotational constants A, B, C (GHz): 3.35355, 1.93067, 1.50805
Dipole moment mu (Debye): 1.7216
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 925.9891
Zero-point vibrational energy (Hartree): 0.1786
Internal energy at 0 K (Hartree): -349.019716
Internal energy at 298.15 K (Hartree): -349.012162
Enthalpy at 298.15 K (Hartree): -349.011218
Free energy at 298.15 K (Hartree): -349.051059
Heat capacity at 298.15 K (cal/mol K): 29.967
Atomization energy at 0 K (kcal/mol): -1897.8739876131
Atomization energy at 298.15 K (kcal/mol): -1910.9092320701
Atomization enthalpy at 298.15 K (kcal/mol): -1922.171763602
Atomization free energy at 298.15 K (kcal/mol): -1764.0432606561