Molecule SMILES: CCCCC(C)C1CC1
Rotational constants A, B, C (GHz): 3.59469, 0.61441, 0.55486
Dipole moment mu (Debye): 0.0781
Isotropic polarizability alpha (Bohr^3): 97.25
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3606
Electronic spatial extent r2 (Bohr^2): 2144.3072
Zero-point vibrational energy (Hartree): 0.250717
Internal energy at 0 K (Hartree): -353.55932
Internal energy at 298.15 K (Hartree): -353.547952
Enthalpy at 298.15 K (Hartree): -353.547008
Free energy at 298.15 K (Hartree): -353.596815
Heat capacity at 298.15 K (cal/mol K): 41.603
Atomization energy at 0 K (kcal/mol): -2468.2802961221
Atomization energy at 298.15 K (kcal/mol): -2485.1433454791
Atomization enthalpy at 298.15 K (kcal/mol): -2500.556221537
Atomization free energy at 298.15 K (kcal/mol): -2289.326024484