Molecule SMILES: C1CC23C4C5C4C2C5C13
Rotational constants A, B, C (GHz): 3.89508, 1.81637, 1.61578
Dipole moment mu (Debye): 0.0967
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 887.58
Zero-point vibrational energy (Hartree): 0.161911
Internal energy at 0 K (Hartree): -348.643565
Internal energy at 298.15 K (Hartree): -348.63757
Enthalpy at 298.15 K (Hartree): -348.636625
Free energy at 298.15 K (Hartree): -348.673396
Heat capacity at 298.15 K (cal/mol K): 26.891
Atomization energy at 0 K (kcal/mol): -1895.0062714831
Atomization energy at 298.15 K (kcal/mol): -1908.1325047451
Atomization enthalpy at 298.15 K (kcal/mol): -1918.800785254
Atomization free energy at 298.15 K (kcal/mol): -1764.7266179571