Molecule SMILES: CCC1(C)C2C3CC3C12
Rotational constants A, B, C (GHz): 2.43222, 1.56023, 1.1732
Dipole moment mu (Debye): 0.2655
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1174.1415
Zero-point vibrational energy (Hartree): 0.205491
Internal energy at 0 K (Hartree): -351.077594
Internal energy at 298.15 K (Hartree): -351.068702
Enthalpy at 298.15 K (Hartree): -351.067758
Free energy at 298.15 K (Hartree): -351.11055
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -2166.678135416
Atomization energy at 298.15 K (kcal/mol): -2181.5406860811
Atomization enthalpy at 298.15 K (kcal/mol): -2194.581578119
Atomization free energy at 298.15 K (kcal/mol): -2011.617523971