Molecule SMILES: CCC1(CCC1)C2CC2
Rotational constants A, B, C (GHz): 2.35527, 1.2637, 1.0387
Dipole moment mu (Debye): 0.0497
Isotropic polarizability alpha (Bohr^3): 92.21
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1330.5686
Zero-point vibrational energy (Hartree): 0.229292
Internal energy at 0 K (Hartree): -352.333234
Internal energy at 298.15 K (Hartree): -352.323543
Enthalpy at 298.15 K (Hartree): -352.322599
Free energy at 298.15 K (Hartree): -352.368254
Heat capacity at 298.15 K (cal/mol K): 37.708
Atomization energy at 0 K (kcal/mol): -2326.751916262
Atomization energy at 298.15 K (kcal/mol): -2342.8901927241
Atomization enthalpy at 298.15 K (kcal/mol): -2357.117076772
Atomization free energy at 298.15 K (kcal/mol): -2159.615521621