Molecule SMILES: CCC1CC2(C1)CCC2
Rotational constants A, B, C (GHz): 4.26239, 0.82019, 0.79787
Dipole moment mu (Debye): 0.0815
Isotropic polarizability alpha (Bohr^3): 93.59
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 1611.7736
Zero-point vibrational energy (Hartree): 0.229256
Internal energy at 0 K (Hartree): -352.345336
Internal energy at 298.15 K (Hartree): -352.335803
Enthalpy at 298.15 K (Hartree): -352.334859
Free energy at 298.15 K (Hartree): -352.379945
Heat capacity at 298.15 K (cal/mol K): 36.87
Atomization energy at 0 K (kcal/mol): -2334.34603018
Atomization energy at 298.15 K (kcal/mol): -2350.5834530641
Atomization enthalpy at 298.15 K (kcal/mol): -2364.810337112
Atomization free energy at 298.15 K (kcal/mol): -2166.9517293401