Molecule SMILES: C1CC2(C1)C1C3CC2C13
Rotational constants A, B, C (GHz): 3.74387, 1.42886, 1.31361
Dipole moment mu (Debye): 0.2896
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1058.5676
Zero-point vibrational energy (Hartree): 0.184616
Internal energy at 0 K (Hartree): -349.892333
Internal energy at 298.15 K (Hartree): -349.885169
Enthalpy at 298.15 K (Hartree): -349.884224
Free energy at 298.15 K (Hartree): -349.923685
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -2050.7678104811
Atomization energy at 298.15 K (kcal/mol): -2064.9375912101
Atomization enthalpy at 298.15 K (kcal/mol): -2076.791863729
Atomization free energy at 298.15 K (kcal/mol): -1908.071636372