Molecule SMILES: C1CC23C=CC4C(C24)C13
Rotational constants A, B, C (GHz): 3.40403, 1.89793, 1.53009
Dipole moment mu (Debye): 0.3993
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 911.1162
Zero-point vibrational energy (Hartree): 0.162094
Internal energy at 0 K (Hartree): -348.706334
Internal energy at 298.15 K (Hartree): -348.699995
Enthalpy at 298.15 K (Hartree): -348.69905
Free energy at 298.15 K (Hartree): -348.736486
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1934.3943839041
Atomization energy at 298.15 K (kcal/mol): -1947.3047540701
Atomization enthalpy at 298.15 K (kcal/mol): -1957.973034579
Atomization free energy at 298.15 K (kcal/mol): -1804.3161607671