Molecule SMILES: C1CC11CC2CC2C1
Rotational constants A, B, C (GHz): 4.15105, 1.73652, 1.62853
Dipole moment mu (Debye): 0.2016
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 895.2315
Zero-point vibrational energy (Hartree): 0.179515
Internal energy at 0 K (Hartree): -311.860095
Internal energy at 298.15 K (Hartree): -311.853218
Enthalpy at 298.15 K (Hartree): -311.852274
Free energy at 298.15 K (Hartree): -311.890731
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1934.386226287
Atomization energy at 298.15 K (kcal/mol): -1947.8469218461
Atomization enthalpy at 298.15 K (kcal/mol): -1959.109453378
Atomization free energy at 298.15 K (kcal/mol): -1800.3678741391