Molecule SMILES: CCC1(C)C2CCCC12
Rotational constants A, B, C (GHz): 2.30991, 1.38271, 1.16213
Dipole moment mu (Debye): 0.172
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1255.9042
Zero-point vibrational energy (Hartree): 0.230386
Internal energy at 0 K (Hartree): -352.366784
Internal energy at 298.15 K (Hartree): -352.357233
Enthalpy at 298.15 K (Hartree): -352.356289
Free energy at 298.15 K (Hartree): -352.400801
Heat capacity at 298.15 K (cal/mol K): 37.217
Atomization energy at 0 K (kcal/mol): -2347.804843212
Atomization energy at 298.15 K (kcal/mol): -2364.0309709341
Atomization enthalpy at 298.15 K (kcal/mol): -2378.257854982
Atomization free energy at 298.15 K (kcal/mol): -2180.0390570441