Molecule SMILES: C1C2C3CC1CCCC23
Rotational constants A, B, C (GHz): 2.28231, 1.98646, 1.54431
Dipole moment mu (Debye): 0.0746
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1007.2992
Zero-point vibrational energy (Hartree): 0.211586
Internal energy at 0 K (Hartree): -351.176439
Internal energy at 298.15 K (Hartree): -351.169392
Enthalpy at 298.15 K (Hartree): -351.168447
Free energy at 298.15 K (Hartree): -351.207345
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -2228.7042625211
Atomization energy at 298.15 K (kcal/mol): -2244.7245672911
Atomization enthalpy at 298.15 K (kcal/mol): -2257.76483182
Atomization free energy at 298.15 K (kcal/mol): -2072.357257626