Molecule SMILES: CCC12C3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.61828, 1.55303, 1.18615
Dipole moment mu (Debye): 0.2701
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1146.7202
Zero-point vibrational energy (Hartree): 0.181084
Internal energy at 0 K (Hartree): -349.857048
Internal energy at 298.15 K (Hartree): -349.848375
Enthalpy at 298.15 K (Hartree): -349.847431
Free energy at 298.15 K (Hartree): -349.890182
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -2028.6261554161
Atomization energy at 298.15 K (kcal/mol): -2041.8490250641
Atomization enthalpy at 298.15 K (kcal/mol): -2053.703925092
Atomization free energy at 298.15 K (kcal/mol): -1887.048202345