Molecule SMILES: C1CC2(C1)C1C3CC1C23
Rotational constants A, B, C (GHz): 4.65196, 1.25013, 1.15907
Dipole moment mu (Debye): 0.0495
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3598
Electronic spatial extent r2 (Bohr^2): 1138.6365
Zero-point vibrational energy (Hartree): 0.184088
Internal energy at 0 K (Hartree): -349.866824
Internal energy at 298.15 K (Hartree): -349.859612
Enthalpy at 298.15 K (Hartree): -349.858668
Free energy at 298.15 K (Hartree): -349.898362
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -2034.7606834001
Atomization energy at 298.15 K (kcal/mol): -2048.9003436971
Atomization enthalpy at 298.15 K (kcal/mol): -2060.755243725
Atomization free energy at 298.15 K (kcal/mol): -1892.1812259651