Molecule SMILES: C1C2CC3(C12)C1CCC31
Rotational constants A, B, C (GHz): 4.10754, 1.23331, 1.19047
Dipole moment mu (Debye): 0.3022
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1140.9628
Zero-point vibrational energy (Hartree): 0.184198
Internal energy at 0 K (Hartree): -349.891532
Internal energy at 298.15 K (Hartree): -349.884052
Enthalpy at 298.15 K (Hartree): -349.883108
Free energy at 298.15 K (Hartree): -349.923249
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -2050.265175772
Atomization energy at 298.15 K (kcal/mol): -2064.2366636571
Atomization enthalpy at 298.15 K (kcal/mol): -2076.091563685
Atomization free energy at 298.15 K (kcal/mol): -1907.7980424481