Molecule SMILES: CCC1(C)CC1C1CC1
Rotational constants A, B, C (GHz): 2.844, 0.92472, 0.85527
Dipole moment mu (Debye): 0.1099
Isotropic polarizability alpha (Bohr^3): 94.25
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1554.046
Zero-point vibrational energy (Hartree): 0.227793
Internal energy at 0 K (Hartree): -352.33885
Internal energy at 298.15 K (Hartree): -352.328461
Enthalpy at 298.15 K (Hartree): -352.327517
Free energy at 298.15 K (Hartree): -352.374487
Heat capacity at 298.15 K (cal/mol K): 39.397
Atomization energy at 0 K (kcal/mol): -2330.276006806
Atomization energy at 298.15 K (kcal/mol): -2345.9762819861
Atomization enthalpy at 298.15 K (kcal/mol): -2360.203166034
Atomization free energy at 298.15 K (kcal/mol): -2163.526785218