Molecule SMILES: C1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.68948, 3.201, 2.76562
Dipole moment mu (Debye): 0.0607
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3619
Electronic spatial extent r2 (Bohr^2): 641.2728
Zero-point vibrational energy (Hartree): 0.176672
Internal energy at 0 K (Hartree): -273.812948
Internal energy at 298.15 K (Hartree): -273.807327
Enthalpy at 298.15 K (Hartree): -273.806383
Free energy at 298.15 K (Hartree): -273.841982
Heat capacity at 298.15 K (cal/mol K): 23.683
Atomization energy at 0 K (kcal/mol): -1808.649110412
Atomization energy at 298.15 K (kcal/mol): -1822.008777022
Atomization enthalpy at 298.15 K (kcal/mol): -1832.678940058
Atomization free energy at 298.15 K (kcal/mol): -1682.752607251