Molecule SMILES: CC1CCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.53716, 1.69256, 1.32291
Dipole moment mu (Debye): 0.2392
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1089.2508
Zero-point vibrational energy (Hartree): 0.209475
Internal energy at 0 K (Hartree): -351.147351
Internal energy at 298.15 K (Hartree): -351.139677
Enthalpy at 298.15 K (Hartree): -351.138732
Free energy at 298.15 K (Hartree): -351.179032
Heat capacity at 298.15 K (cal/mol K): 32.261
Atomization energy at 0 K (kcal/mol): -2210.4512807291
Atomization energy at 298.15 K (kcal/mol): -2226.0781373561
Atomization enthalpy at 298.15 K (kcal/mol): -2239.118401885
Atomization free energy at 298.15 K (kcal/mol): -2054.5905953091