Molecule SMILES: CCC1C2CC=C(C)C12
Rotational constants A, B, C (GHz): 2.10404, 1.46887, 1.11397
Dipole moment mu (Debye): 0.1615
Isotropic polarizability alpha (Bohr^3): 91.14
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1255.1089
Zero-point vibrational energy (Hartree): 0.206308
Internal energy at 0 K (Hartree): -351.16785
Internal energy at 298.15 K (Hartree): -351.158647
Enthalpy at 298.15 K (Hartree): -351.157703
Free energy at 298.15 K (Hartree): -351.201657
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -2223.31458772
Atomization energy at 298.15 K (kcal/mol): -2237.9819830861
Atomization enthalpy at 298.15 K (kcal/mol): -2251.022875124
Atomization free energy at 298.15 K (kcal/mol): -2068.7879864341