Molecule SMILES: CCC1(CC1)C(C)C
Rotational constants A, B, C (GHz): 2.6386, 1.4621, 1.32694
Dipole moment mu (Debye): 0.1594
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 1144.8625
Zero-point vibrational energy (Hartree): 0.222002
Internal energy at 0 K (Hartree): -314.269834
Internal energy at 298.15 K (Hartree): -314.259812
Enthalpy at 298.15 K (Hartree): -314.258868
Free energy at 298.15 K (Hartree): -314.305713
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -2190.81589661
Atomization energy at 298.15 K (kcal/mol): -2205.8572873401
Atomization enthalpy at 298.15 K (kcal/mol): -2219.491802892
Atomization free energy at 298.15 K (kcal/mol): -2033.3456506051