Molecule SMILES: C1CC11CC2CCC=C12
Rotational constants A, B, C (GHz): 3.74236, 1.24441, 1.05256
Dipole moment mu (Debye): 0.3908
Isotropic polarizability alpha (Bohr^3): 91.24
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1213.1905
Zero-point vibrational energy (Hartree): 0.184181
Internal energy at 0 K (Hartree): -349.926262
Internal energy at 298.15 K (Hartree): -349.918462
Enthalpy at 298.15 K (Hartree): -349.917518
Free energy at 298.15 K (Hartree): -349.958401
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -2072.0585633421
Atomization energy at 298.15 K (kcal/mol): -2085.8292483471
Atomization enthalpy at 298.15 K (kcal/mol): -2097.684148375
Atomization free energy at 298.15 K (kcal/mol): -1929.856238816