Molecule SMILES: CC1(C)CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.01424, 1.44079, 1.28456
Dipole moment mu (Debye): 0.2535
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1121.7769
Zero-point vibrational energy (Hartree): 0.206141
Internal energy at 0 K (Hartree): -351.106117
Internal energy at 298.15 K (Hartree): -351.097713
Enthalpy at 298.15 K (Hartree): -351.096769
Free energy at 298.15 K (Hartree): -351.138245
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -2184.576574623
Atomization energy at 298.15 K (kcal/mol): -2199.7453496801
Atomization enthalpy at 298.15 K (kcal/mol): -2212.786241718
Atomization free energy at 298.15 K (kcal/mol): -2028.996385726