Molecule SMILES: C1CC2(C1)CC2
Rotational constants A, B, C (GHz): 7.19567, 2.94512, 2.66214
Dipole moment mu (Debye): 0.1291
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 568.3062
Zero-point vibrational energy (Hartree): 0.143903
Internal energy at 0 K (Hartree): -234.472577
Internal energy at 298.15 K (Hartree): -234.4667
Enthalpy at 298.15 K (Hartree): -234.465756
Free energy at 298.15 K (Hartree): -234.50179
Heat capacity at 298.15 K (cal/mol K): 22.515
Atomization energy at 0 K (kcal/mol): -1499.253915435
Atomization energy at 298.15 K (kcal/mol): -1509.786654
Atomization enthalpy at 298.15 K (kcal/mol): -1518.67845653
Atomization free energy at 298.15 K (kcal/mol): -1395.967816562