Molecule SMILES: CCC1(C)CC11CCC1
Rotational constants A, B, C (GHz): 3.04999, 1.06647, 0.93676
Dipole moment mu (Debye): 0.1144
Isotropic polarizability alpha (Bohr^3): 93.6
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1421.1179
Zero-point vibrational energy (Hartree): 0.227958
Internal energy at 0 K (Hartree): -352.343516
Internal energy at 298.15 K (Hartree): -352.33334
Enthalpy at 298.15 K (Hartree): -352.332395
Free energy at 298.15 K (Hartree): -352.378447
Heat capacity at 298.15 K (cal/mol K): 38.836
Atomization energy at 0 K (kcal/mol): -2333.2039638001
Atomization energy at 298.15 K (kcal/mol): -2349.0378983971
Atomization enthalpy at 298.15 K (kcal/mol): -2363.264154936
Atomization free energy at 298.15 K (kcal/mol): -2166.0117208581