Molecule SMILES: C1C2C3CCC4C1C4C23
Rotational constants A, B, C (GHz): 2.37865, 2.242, 1.69905
Dipole moment mu (Debye): 0.0674
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 920.4031
Zero-point vibrational energy (Hartree): 0.188093
Internal energy at 0 K (Hartree): -349.955818
Internal energy at 298.15 K (Hartree): -349.949335
Enthalpy at 298.15 K (Hartree): -349.948391
Free energy at 298.15 K (Hartree): -349.986318
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -2090.6052193461
Atomization energy at 298.15 K (kcal/mol): -2105.2023337041
Atomization enthalpy at 298.15 K (kcal/mol): -2117.057233732
Atomization free energy at 298.15 K (kcal/mol): -1947.374407569