Molecule SMILES: CCC1C2CC2C1CC
Rotational constants A, B, C (GHz): 2.50566, 1.12827, 0.89985
Dipole moment mu (Debye): 0.1999
Isotropic polarizability alpha (Bohr^3): 92.44
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1456.0648
Zero-point vibrational energy (Hartree): 0.228942
Internal energy at 0 K (Hartree): -352.336775
Internal energy at 298.15 K (Hartree): -352.326817
Enthalpy at 298.15 K (Hartree): -352.325873
Free energy at 298.15 K (Hartree): -352.371814
Heat capacity at 298.15 K (cal/mol K): 37.886
Atomization energy at 0 K (kcal/mol): -2328.973925631
Atomization energy at 298.15 K (kcal/mol): -2344.9446571901
Atomization enthalpy at 298.15 K (kcal/mol): -2359.171541238
Atomization free energy at 298.15 K (kcal/mol): -2161.849453661