Molecule SMILES: C1CC(C1)CCC2CC2
Rotational constants A, B, C (GHz): 4.83753, 0.62158, 0.60557
Dipole moment mu (Debye): 0.1559
Isotropic polarizability alpha (Bohr^3): 93.65
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3566
Electronic spatial extent r2 (Bohr^2): 1973.0132
Zero-point vibrational energy (Hartree): 0.229719
Internal energy at 0 K (Hartree): -352.33758
Internal energy at 298.15 K (Hartree): -352.327891
Enthalpy at 298.15 K (Hartree): -352.326947
Free energy at 298.15 K (Hartree): -352.373258
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -2329.479070376
Atomization energy at 298.15 K (kcal/mol): -2345.6186018561
Atomization enthalpy at 298.15 K (kcal/mol): -2359.845485904
Atomization free energy at 298.15 K (kcal/mol): -2162.7555766571