Molecule SMILES: CC1(CCCC12CC2)C
Rotational constants A, B, C (GHz): 1.96798, 1.75444, 1.31204
Dipole moment mu (Debye): 0.1829
Isotropic polarizability alpha (Bohr^3): 91.13
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1161.2321
Zero-point vibrational energy (Hartree): 0.229674
Internal energy at 0 K (Hartree): -352.366936
Internal energy at 298.15 K (Hartree): -352.357524
Enthalpy at 298.15 K (Hartree): -352.35658
Free energy at 298.15 K (Hartree): -352.400403
Heat capacity at 298.15 K (cal/mol K): 37.864
Atomization energy at 0 K (kcal/mol): -2347.9002245801
Atomization energy at 298.15 K (kcal/mol): -2364.2135760531
Atomization enthalpy at 298.15 K (kcal/mol): -2378.440460101
Atomization free energy at 298.15 K (kcal/mol): -2179.789308462