Molecule SMILES: CC1C2CCC3C2C13C
Rotational constants A, B, C (GHz): 2.3117, 1.78069, 1.39317
Dipole moment mu (Debye): 0.1721
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1081.8449
Zero-point vibrational energy (Hartree): 0.207487
Internal energy at 0 K (Hartree): -351.151032
Internal energy at 298.15 K (Hartree): -351.142643
Enthalpy at 298.15 K (Hartree): -351.141699
Free energy at 298.15 K (Hartree): -351.183244
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -2212.761141358
Atomization energy at 298.15 K (kcal/mol): -2227.9393290501
Atomization enthalpy at 298.15 K (kcal/mol): -2240.980221088
Atomization free energy at 298.15 K (kcal/mol): -2057.2336632171