Molecule SMILES: CC1CC2CC1CC2C
Rotational constants A, B, C (GHz): 2.80425, 1.32944, 1.2567
Dipole moment mu (Debye): 0.0997
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3591
Electronic spatial extent r2 (Bohr^2): 1199.7939
Zero-point vibrational energy (Hartree): 0.23251
Internal energy at 0 K (Hartree): -352.391149
Internal energy at 298.15 K (Hartree): -352.382728
Enthalpy at 298.15 K (Hartree): -352.381784
Free energy at 298.15 K (Hartree): -352.423557
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -2363.094099997
Atomization energy at 298.15 K (kcal/mol): -2380.0293128891
Atomization enthalpy at 298.15 K (kcal/mol): -2394.256196937
Atomization free energy at 298.15 K (kcal/mol): -2194.3186518481