Molecule SMILES: CC1(C)C2CC3C2CC13
Rotational constants A, B, C (GHz): 2.50439, 1.92496, 1.50574
Dipole moment mu (Debye): 0.0501
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3639
Electronic spatial extent r2 (Bohr^2): 1012.5677
Zero-point vibrational energy (Hartree): 0.208166
Internal energy at 0 K (Hartree): -351.124696
Internal energy at 298.15 K (Hartree): -351.117051
Enthalpy at 298.15 K (Hartree): -351.116107
Free energy at 298.15 K (Hartree): -351.155936
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -2196.235064334
Atomization energy at 298.15 K (kcal/mol): -2211.8801187221
Atomization enthalpy at 298.15 K (kcal/mol): -2224.92101076
Atomization free energy at 298.15 K (kcal/mol): -2040.0976474451