Molecule SMILES: OC12CC3C4CC3C1C24
Rotational constants A, B, C (GHz): 3.67155, 1.67727, 1.52812
Dipole moment mu (Debye): 1.3404
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 922.4333
Zero-point vibrational energy (Hartree): 0.162611
Internal energy at 0 K (Hartree): -385.87405
Internal energy at 298.15 K (Hartree): -385.867694
Enthalpy at 298.15 K (Hartree): -385.866749
Free energy at 298.15 K (Hartree): -385.904197
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1902.9618305851
Atomization energy at 298.15 K (kcal/mol): -1915.8609055891
Atomization enthalpy at 298.15 K (kcal/mol): -1926.529186098
Atomization free energy at 298.15 K (kcal/mol): -1772.624446231