Molecule SMILES: CC12CC3C4C3C1CC24
Rotational constants A, B, C (GHz): 2.75215, 2.159, 1.63956
Dipole moment mu (Debye): 0.0665
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 916.6524
Zero-point vibrational energy (Hartree): 0.186272
Internal energy at 0 K (Hartree): -349.950599
Internal energy at 298.15 K (Hartree): -349.943983
Enthalpy at 298.15 K (Hartree): -349.943039
Free energy at 298.15 K (Hartree): -349.980938
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -2087.3302498751
Atomization energy at 298.15 K (kcal/mol): -2101.8439055361
Atomization enthalpy at 298.15 K (kcal/mol): -2113.698805564
Atomization free energy at 298.15 K (kcal/mol): -1943.998409149