Molecule SMILES: CCC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 3.93063, 1.01079, 0.93118
Dipole moment mu (Debye): 0.0943
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3506
Electronic spatial extent r2 (Bohr^2): 1391.008
Zero-point vibrational energy (Hartree): 0.20631
Internal energy at 0 K (Hartree): -351.090636
Internal energy at 298.15 K (Hartree): -351.08198
Enthalpy at 298.15 K (Hartree): -351.081036
Free energy at 298.15 K (Hartree): -351.123963
Heat capacity at 298.15 K (cal/mol K): 34.274
Atomization energy at 0 K (kcal/mol): -2174.8621077941
Atomization energy at 298.15 K (kcal/mol): -2189.8727505831
Atomization enthalpy at 298.15 K (kcal/mol): -2202.913642621
Atomization free energy at 298.15 K (kcal/mol): -2020.0343021881