Molecule SMILES: CC1CC2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.5436, 1.54004, 1.16646
Dipole moment mu (Debye): 0.1877
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1168.8045
Zero-point vibrational energy (Hartree): 0.206518
Internal energy at 0 K (Hartree): -351.117978
Internal energy at 298.15 K (Hartree): -351.109446
Enthalpy at 298.15 K (Hartree): -351.108502
Free energy at 298.15 K (Hartree): -351.151217
Heat capacity at 298.15 K (cal/mol K): 34.295
Atomization energy at 0 K (kcal/mol): -2192.019458872
Atomization energy at 298.15 K (kcal/mol): -2207.1079127771
Atomization enthalpy at 298.15 K (kcal/mol): -2220.148804815
Atomization free energy at 298.15 K (kcal/mol): -2037.136432474