Molecule SMILES: CC1(C)CCC2CCC12
Rotational constants A, B, C (GHz): 2.51108, 1.43064, 1.22877
Dipole moment mu (Debye): 0.0732
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3523
Electronic spatial extent r2 (Bohr^2): 1198.5129
Zero-point vibrational energy (Hartree): 0.2305
Internal energy at 0 K (Hartree): -352.367022
Internal energy at 298.15 K (Hartree): -352.35807
Enthalpy at 298.15 K (Hartree): -352.357126
Free energy at 298.15 K (Hartree): -352.40032
Heat capacity at 298.15 K (cal/mol K): 36.433
Atomization energy at 0 K (kcal/mol): -2347.9541903541
Atomization energy at 298.15 K (kcal/mol): -2364.5561959671
Atomization enthalpy at 298.15 K (kcal/mol): -2378.783080015
Atomization free energy at 298.15 K (kcal/mol): -2179.7372252151