Molecule SMILES: CCC1CCCCC1C
Rotational constants A, B, C (GHz): 2.33229, 1.18661, 0.92409
Dipole moment mu (Debye): 0.0378
Isotropic polarizability alpha (Bohr^3): 95.29
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3603
Electronic spatial extent r2 (Bohr^2): 1448.5773
Zero-point vibrational energy (Hartree): 0.254006
Internal energy at 0 K (Hartree): -353.592114
Internal energy at 298.15 K (Hartree): -353.58215
Enthalpy at 298.15 K (Hartree): -353.581206
Free energy at 298.15 K (Hartree): -353.626504
Heat capacity at 298.15 K (cal/mol K): 39.122
Atomization energy at 0 K (kcal/mol): -2488.858826268
Atomization energy at 298.15 K (kcal/mol): -2506.6028982611
Atomization enthalpy at 298.15 K (kcal/mol): -2522.015774319
Atomization free energy at 298.15 K (kcal/mol): -2307.9561391851