Molecule SMILES: CC12C3CC4C(C13)C24C
Rotational constants A, B, C (GHz): 2.23821, 2.1356, 1.48478
Dipole moment mu (Debye): 0.2635
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1001.45
Zero-point vibrational energy (Hartree): 0.183355
Internal energy at 0 K (Hartree): -349.927263
Internal energy at 298.15 K (Hartree): -349.919368
Enthalpy at 298.15 K (Hartree): -349.918424
Free energy at 298.15 K (Hartree): -349.95897
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -2072.686699851
Atomization energy at 298.15 K (kcal/mol): -2086.3977715011
Atomization enthalpy at 298.15 K (kcal/mol): -2098.252671529
Atomization free energy at 298.15 K (kcal/mol): -1930.2132914371