Molecule SMILES: CC1CC2C3C4CC13C24
Rotational constants A, B, C (GHz): 2.99493, 1.82247, 1.40221
Dipole moment mu (Debye): 0.2352
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3541
Electronic spatial extent r2 (Bohr^2): 999.0072
Zero-point vibrational energy (Hartree): 0.184863
Internal energy at 0 K (Hartree): -349.880485
Internal energy at 298.15 K (Hartree): -349.873452
Enthalpy at 298.15 K (Hartree): -349.872508
Free energy at 298.15 K (Hartree): -349.911479
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -2043.3330838491
Atomization energy at 298.15 K (kcal/mol): -2057.5850682571
Atomization enthalpy at 298.15 K (kcal/mol): -2069.439968285
Atomization free energy at 298.15 K (kcal/mol): -1900.412261518