Molecule SMILES: C1CC(C1)C1C2CCC12
Rotational constants A, B, C (GHz): 3.74691, 1.00211, 0.95737
Dipole moment mu (Debye): 0.2474
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1370.1765
Zero-point vibrational energy (Hartree): 0.207867
Internal energy at 0 K (Hartree): -351.113557
Internal energy at 298.15 K (Hartree): -351.10528
Enthalpy at 298.15 K (Hartree): -351.104336
Free energy at 298.15 K (Hartree): -351.146955
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -2189.2452415831
Atomization energy at 298.15 K (kcal/mol): -2204.4937102831
Atomization enthalpy at 298.15 K (kcal/mol): -2217.534602321
Atomization free energy at 298.15 K (kcal/mol): -2034.4619891161