Molecule SMILES: C1CC1C12CC1CC2
Rotational constants A, B, C (GHz): 4.2292, 1.52886, 1.38139
Dipole moment mu (Debye): 0.2516
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 990.7829
Zero-point vibrational energy (Hartree): 0.178335
Internal energy at 0 K (Hartree): -311.82693
Internal energy at 298.15 K (Hartree): -311.819518
Enthalpy at 298.15 K (Hartree): -311.818574
Free energy at 298.15 K (Hartree): -311.85869
Heat capacity at 298.15 K (cal/mol K): 29.436
Atomization energy at 0 K (kcal/mol): -1913.574890302
Atomization energy at 298.15 K (kcal/mol): -1926.6998685461
Atomization enthalpy at 298.15 K (kcal/mol): -1937.962400078
Atomization free energy at 298.15 K (kcal/mol): -1780.2618582701