Molecule SMILES: C1CC2(C1)CCC2
Rotational constants A, B, C (GHz): 5.42719, 1.99804, 1.97557
Dipole moment mu (Debye): 0.0187
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3563
Electronic spatial extent r2 (Bohr^2): 768.2713
Zero-point vibrational energy (Hartree): 0.173033
Internal energy at 0 K (Hartree): -273.764642
Internal energy at 298.15 K (Hartree): -273.757898
Enthalpy at 298.15 K (Hartree): -273.756954
Free energy at 298.15 K (Hartree): -273.79518
Heat capacity at 298.15 K (cal/mol K): 26.382
Atomization energy at 0 K (kcal/mol): -1778.336660658
Atomization energy at 298.15 K (kcal/mol): -1790.9916346611
Atomization enthalpy at 298.15 K (kcal/mol): -1801.661797697
Atomization free energy at 298.15 K (kcal/mol): -1653.383931033