Molecule SMILES: CC12C3C4C3C1CCC24
Rotational constants A, B, C (GHz): 2.33179, 2.12545, 1.72786
Dipole moment mu (Debye): 0.1375
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 938.7324
Zero-point vibrational energy (Hartree): 0.185184
Internal energy at 0 K (Hartree): -349.927454
Internal energy at 298.15 K (Hartree): -349.920304
Enthalpy at 298.15 K (Hartree): -349.91936
Free energy at 298.15 K (Hartree): -349.958493
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -2072.8065540701
Atomization energy at 298.15 K (kcal/mol): -2086.9851199251
Atomization enthalpy at 298.15 K (kcal/mol): -2098.840019953
Atomization free energy at 298.15 K (kcal/mol): -1929.913969644