Molecule SMILES: CCC1C(CC)C1CC
Rotational constants A, B, C (GHz): 1.3825, 1.38148, 0.80632
Dipole moment mu (Debye): 0.037
Isotropic polarizability alpha (Bohr^3): 96.83
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1630.1518
Zero-point vibrational energy (Hartree): 0.250819
Internal energy at 0 K (Hartree): -353.558585
Internal energy at 298.15 K (Hartree): -353.547054
Enthalpy at 298.15 K (Hartree): -353.54611
Free energy at 298.15 K (Hartree): -353.595859
Heat capacity at 298.15 K (cal/mol K): 42.089
Atomization energy at 0 K (kcal/mol): -2467.819077007
Atomization energy at 298.15 K (kcal/mol): -2484.5798423971
Atomization enthalpy at 298.15 K (kcal/mol): -2499.992718455
Atomization free energy at 298.15 K (kcal/mol): -2288.7261258801