Molecule SMILES: CCCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.67489, 0.95365, 0.92507
Dipole moment mu (Debye): 0.1965
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1379.6
Zero-point vibrational energy (Hartree): 0.18186
Internal energy at 0 K (Hartree): -349.849429
Internal energy at 298.15 K (Hartree): -349.84109
Enthalpy at 298.15 K (Hartree): -349.840145
Free energy at 298.15 K (Hartree): -349.882769
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -2023.845164345
Atomization energy at 298.15 K (kcal/mol): -2037.2776219991
Atomization enthalpy at 298.15 K (kcal/mol): -2049.131894518
Atomization free energy at 298.15 K (kcal/mol): -1882.3964781281