Molecule SMILES: CCC(C)CCC1CC1
Rotational constants A, B, C (GHz): 4.1021, 0.58249, 0.53922
Dipole moment mu (Debye): 0.0834
Isotropic polarizability alpha (Bohr^3): 97.24
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.354
Electronic spatial extent r2 (Bohr^2): 2193.7324
Zero-point vibrational energy (Hartree): 0.250932
Internal energy at 0 K (Hartree): -353.557383
Internal energy at 298.15 K (Hartree): -353.546086
Enthalpy at 298.15 K (Hartree): -353.545142
Free energy at 298.15 K (Hartree): -353.594896
Heat capacity at 298.15 K (cal/mol K): 41.473
Atomization energy at 0 K (kcal/mol): -2467.0648111891
Atomization energy at 298.15 K (kcal/mol): -2483.9724136851
Atomization enthalpy at 298.15 K (kcal/mol): -2499.385289743
Atomization free energy at 298.15 K (kcal/mol): -2288.1218347131