Molecule SMILES: CC1C(C)C1C1CCC1
Rotational constants A, B, C (GHz): 2.67945, 1.05264, 0.88728
Dipole moment mu (Debye): 0.1521
Isotropic polarizability alpha (Bohr^3): 93.54
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1470.2354
Zero-point vibrational energy (Hartree): 0.228945
Internal energy at 0 K (Hartree): -352.338622
Internal energy at 298.15 K (Hartree): -352.328518
Enthalpy at 298.15 K (Hartree): -352.327574
Free energy at 298.15 K (Hartree): -352.3741
Heat capacity at 298.15 K (cal/mol K): 37.982
Atomization energy at 0 K (kcal/mol): -2330.132934754
Atomization energy at 298.15 K (kcal/mol): -2346.0120499991
Atomization enthalpy at 298.15 K (kcal/mol): -2360.238934047
Atomization free energy at 298.15 K (kcal/mol): -2163.2839392351