Molecule SMILES: CC1C2C3C4CCC13C24
Rotational constants A, B, C (GHz): 3.51078, 1.58169, 1.34435
Dipole moment mu (Debye): 0.1926
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3556
Electronic spatial extent r2 (Bohr^2): 1036.4136
Zero-point vibrational energy (Hartree): 0.184861
Internal energy at 0 K (Hartree): -349.881826
Internal energy at 298.15 K (Hartree): -349.874739
Enthalpy at 298.15 K (Hartree): -349.873795
Free energy at 298.15 K (Hartree): -349.912845
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -2044.174573418
Atomization energy at 298.15 K (kcal/mol): -2058.3926723401
Atomization enthalpy at 298.15 K (kcal/mol): -2070.247572368
Atomization free energy at 298.15 K (kcal/mol): -1901.2694388121