Molecule SMILES: C1C2C3CC22CCCC132
Rotational constants A, B, C (GHz): 2.83312, 1.831, 1.66538
Dipole moment mu (Debye): 0.3759
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 947.2005
Zero-point vibrational energy (Hartree): 0.185297
Internal energy at 0 K (Hartree): -349.878359
Internal energy at 298.15 K (Hartree): -349.871442
Enthalpy at 298.15 K (Hartree): -349.870498
Free energy at 298.15 K (Hartree): -349.909384
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -2041.998999715
Atomization energy at 298.15 K (kcal/mol): -2056.3237751671
Atomization enthalpy at 298.15 K (kcal/mol): -2068.178675195
Atomization free energy at 298.15 K (kcal/mol): -1899.097630163