Molecule SMILES: CCC(C1CC1)C2CC2
Rotational constants A, B, C (GHz): 1.91022, 1.3156, 0.8484
Dipole moment mu (Debye): 0.1919
Isotropic polarizability alpha (Bohr^3): 92.53
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 1472.3581
Zero-point vibrational energy (Hartree): 0.228633
Internal energy at 0 K (Hartree): -352.333675
Internal energy at 298.15 K (Hartree): -352.323575
Enthalpy at 298.15 K (Hartree): -352.32263
Free energy at 298.15 K (Hartree): -352.368922
Heat capacity at 298.15 K (cal/mol K): 38.398
Atomization energy at 0 K (kcal/mol): -2327.0286477311
Atomization energy at 298.15 K (kcal/mol): -2342.9102730121
Atomization enthalpy at 298.15 K (kcal/mol): -2357.136529551
Atomization free energy at 298.15 K (kcal/mol): -2160.0346976331