Molecule SMILES: CC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 6.69181, 1.65791, 1.57716
Dipole moment mu (Debye): 0.2114
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3518
Electronic spatial extent r2 (Bohr^2): 873.4104
Zero-point vibrational energy (Hartree): 0.171912
Internal energy at 0 K (Hartree): -273.764673
Internal energy at 298.15 K (Hartree): -273.757455
Enthalpy at 298.15 K (Hartree): -273.756511
Free energy at 298.15 K (Hartree): -273.795635
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1778.356113437
Atomization energy at 298.15 K (kcal/mol): -1790.713648174
Atomization enthalpy at 298.15 K (kcal/mol): -1801.38381121
Atomization free energy at 298.15 K (kcal/mol): -1653.669447628