Molecule SMILES: CCCCC1C(C)C1C
Rotational constants A, B, C (GHz): 3.05067, 0.68041, 0.63498
Dipole moment mu (Debye): 0.046
Isotropic polarizability alpha (Bohr^3): 97.1
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1977.7068
Zero-point vibrational energy (Hartree): 0.250585
Internal energy at 0 K (Hartree): -353.559461
Internal energy at 298.15 K (Hartree): -353.547831
Enthalpy at 298.15 K (Hartree): -353.546886
Free energy at 298.15 K (Hartree): -353.597032
Heat capacity at 298.15 K (cal/mol K): 42.172
Atomization energy at 0 K (kcal/mol): -2468.368774891
Atomization energy at 298.15 K (kcal/mol): -2485.0674168901
Atomization enthalpy at 298.15 K (kcal/mol): -2500.479665439
Atomization free energy at 298.15 K (kcal/mol): -2289.4621939371